CAS 4923-01-7|5-Methyl-4H-1,2,4-triazol-3-ylamine|5-methyl-4H-1,2,4-triazol-3-amine|5-methyl-4H-1,2,4-triazol-3-amine|3-Amino-5-methyl-4H-1,2,4-triazole|5-Methyl-4H-1,2,4-triazol-3-amine|5-methyl-1H...

General Information

Structure

Molecular Formula

C₃H₆N₄

Molecular Mass

98.10654

Exact Mass

98.05924621

Charge

InChI

InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)

InChIKey

FJRZOOICEHBAED-UHFFFAOYSA-N

Canonic Smiles

Cc1nnc([nH]1)N

Isomeric Smiles

[nH]1c(nnc1C)N

Calculated Properties

JChem

Acid pKa

11.640898

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1406488

LogD (pH = 7.4)

-1.1274807

Log P

-1.127287

Molar Refractivity

27.8434

Polarizability

9.219982

Polar Surface Area

67.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

5-Methyl-4H-1,2,4-triazol-3-ylamine3-Amino-5-methyl-4H-1,2,4-triazole5-Methyl-4H-1,2,4-triazol-3-amine5-methyl-1H-1,2,4-triazol-3-amine

IUPAC name

5-methyl-4H-1,2,4-triazol-3-amine 5-methyl-1H-1,2,4-triazol-3-amine

IUPAC Traditional name

5-methyl-4H-1,2,4-triazol-3-amine 5-methyl-1H-1,2,4-triazol-3-amine

Names and Identifiers

Registration numbers

CAS Number

4923-01-7

MDL Number

MFCD00498236MFCD00205267

PubChem SID

160996756

PubChem CID

234610

Registration numbers

Properties

Product Information

Purity

97%

>95%

95%

Safety Information

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

MSDS Link

Download link

Physical Property

Melting Point

142-144°C

146 - 148°C

Hydrophobicity(logP)

-1.153

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

5-Methyl-4H-1,2,4-triazol-3-ylamine3-Amino-5-methyl-4H-1,2,4-triazole5-Methyl-4H-1,2,4-triazol-3-amine5-methyl-1H-1,2,4-triazol-3-amine

IUPAC name

5-methyl-4H-1,2,4-triazol-3-amine 5-methyl-1H-1,2,4-triazol-3-amine

IUPAC Traditional name

5-methyl-4H-1,2,4-triazol-3-amine 5-methyl-1H-1,2,4-triazol-3-amine

Registration numbers

CAS Number

4923-01-7

MDL Number

MFCD00498236MFCD00205267

PubChem SID

160996756

PubChem CID

234610

Properties

Product Information

Purity

97%

>95%

95%

Safety Information

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

MSDS Link

Download link

Physical Property

Melting Point

142-144°C

146 - 148°C

Hydrophobicity(logP)

-1.153

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:33449