4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid

C17H14N4O3 — CID 6464101

IUPAC4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-11-15(19-20-21(11)14-5-3-2-4-6-14)16(22)18-13-9-7-12(8-10-13)17(23)24/h2-10H,1H3,(H,18,22)(H,23,24)
InChIKeyACGLYXVAVWJLIY-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.53
Rot. Bonds4

About 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid

4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid (PubChem CID 6464101) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid
PubChem CID6464101
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccccc1
InChIInChI=1S/C17H14N4O3/c1-11-15(19-20-21(11)14-5-3-2-4-6-14)16(22)18-13-9-7-12(8-10-13)17(23)24/h2-10H,1H3,(H,18,22)(H,23,24)
InChIKeyACGLYXVAVWJLIY-UHFFFAOYSA-N
XLogP2.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-1-phenyltriazole-4-carbonyl)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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid (CID 6464101) is 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)cc2)nnn1-c1ccccc1.
What is the InChIKey of 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid?
The InChIKey is ACGLYXVAVWJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-15(19-20-21(11)14-5-3-2-4-6-14)16(22)18-13-9-7-12(8-10-13)17(23)24/h2-10H,1H3,(H,18,22)(H,23,24).
What are the key properties of 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid?
4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 6464101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).