4-methyl-2-{[4-(1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid|2-((4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)amino)-4-methylthiazole-5-carboxylic acid|4-methyl-2-{[4-(1H-1,2,4-t...

General Information

Structure

Molecular Formula

C₁₄H₁₃N₅O₂S

Molecular Mass

315.35032

Exact Mass

315.07899568

Charge

InChI

InChI=1S/C14H13N5O2S/c1-9-12(13(20)21)22-14(17-9)18-11-4-2-10(3-5-11)6-19-8-15-7-16-19/h2-5,7-8H,6H2,1H3,(H,17,18)(H,20,21)

InChIKey

XGAFOLPEUDYGIR-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1sc(nc1C)Nc1ccc(cc1)Cn1cncn1

Isomeric Smiles

c1(sc(nc1C)Nc1ccc(Cn2ncnc2)cc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.8932617

H Acceptors

H Donor

LogD (pH = 5.5)

0.5175388

LogD (pH = 7.4)

-1.0807008

Log P

2.017086

Molar Refractivity

93.5478

Polarizability

30.310457

Polar Surface Area

92.93

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-methyl-2-{[4-(1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid

Synonyms

2-((4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)amino)-4-methylthiazole-5-carboxylic acid

IUPAC name

4-methyl-2-{[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino}-1,3-thiazole-5-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

162217996

PubChem CID

45494416

Registration numbers

Properties

No Data Available

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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

Molecule

ID:123643