3-benzamido-1H-1,2,4-triazole-5-carboxylic acid

C10H8N4O3 — CID 4299117

IUPAC3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C10H8N4O3/c15-8(6-4-2-1-3-5-6)12-10-11-7(9(16)17)13-14-10/h1-5H,(H,16,17)(H2,11,12,13,14,15)
InChIKeyQMKUGMUDTGMSFC-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.76
Rot. Bonds3

About 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid

3-benzamido-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 4299117) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID4299117
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name3-benzamido-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)n1)c1ccccc1
InChIInChI=1S/C10H8N4O3/c15-8(6-4-2-1-3-5-6)12-10-11-7(9(16)17)13-14-10/h1-5H,(H,16,17)(H2,11,12,13,14,15)
InChIKeyQMKUGMUDTGMSFC-UHFFFAOYSA-N
XLogP0.76
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzamido-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
CID 23771252
N-(5-fluoro-1H-1,2,4-triazol-3-yl)benzamide
CID 174732439
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
3-(phenacylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 139227717
N-pyrimidin-2-ylbenzamide
CID 638481
N-pyrimidin-2-ylbenzamide;silver
CID 175574792
4-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992065
methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
CID 2316100
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 5051635
N-(5-methyl-1H-1,2,4-triazol-3-yl)pyridine-3-carboxamide
CID 78928131
3-chloro-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 17410284
N-(1H-pyrazol-5-yl)benzamide
CID 23298723

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid (CID 4299117) is 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid is O=C(Nc1n[nH]c(C(=O)O)n1)c1ccccc1.
What is the InChIKey of 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is QMKUGMUDTGMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-8(6-4-2-1-3-5-6)12-10-11-7(9(16)17)13-14-10/h1-5H,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid?
3-benzamido-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 232.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 4299117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).