CAS 667412-80-8|5-cyclopentyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol|5-cyclopentyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol|4-Allyl-5-cyclopentyl-4H-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₁₀H₁₅N₃S

Molecular Mass

209.3112

Exact Mass

209.0986685

Charge

InChI

InChI=1S/C10H15N3S/c1-2-7-13-9(11-12-10(13)14)8-5-3-4-6-8/h2,8H,1,3-7H2,(H,12,14)

InChIKey

CTVLUILOPVRQHJ-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(S)nnc1C1CCCC1

Isomeric Smiles

n1(c(nnc1S)C1CCCC1)CC=C

Calculated Properties

JChem

Acid pKa

8.032359

H Acceptors

H Donor

LogD (pH = 5.5)

2.417198

LogD (pH = 7.4)

2.3314643

Log P

2.4187055

Molar Refractivity

61.8134

Polarizability

23.010826

Polar Surface Area

30.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-cyclopentyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol

IUPAC name

5-cyclopentyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Synonyms

4-Allyl-5-cyclopentyl-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

PubChem SID

CAS Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27906