4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid

C12H12N4O3S — CID 71296684

IUPAC4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1cn[nH]n1
InChIInChI=1S/C12H12N4O3S/c1-7-2-3-8(12(18)19)4-9(7)14-10(17)6-20-11-5-13-16-15-11/h2-5H,6H2,1H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyZFVBKBVDNMZZPT-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.54
Rot. Bonds5

About 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid

4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 71296684) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID71296684
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1cn[nH]n1
InChIInChI=1S/C12H12N4O3S/c1-7-2-3-8(12(18)19)4-9(7)14-10(17)6-20-11-5-13-16-15-11/h2-5H,6H2,1H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyZFVBKBVDNMZZPT-UHFFFAOYSA-N
XLogP1.54
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305
N-naphthalen-1-yl-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6492812
4-methyl-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43355938
N-(4-methyl-1,2,5-oxadiazol-3-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6492816
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
4-methyl-3-[(2-phenoxyacetyl)amino]benzoic acid
CID 18070473
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6498500
3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylbenzoic acid
CID 119219462
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid (CID 71296684) is 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1cn[nH]n1.
What is the InChIKey of 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is ZFVBKBVDNMZZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-7-2-3-8(12(18)19)4-9(7)14-10(17)6-20-11-5-13-16-15-11/h2-5H,6H2,1H3,(H,14,17)(H,18,19)(H,13,15,16).
What are the key properties of 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid?
4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 71296684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).