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4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid

C12H12N4O4 — CID 115411101

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2n[nH]c(C)n2)c1
InChIInChI=1S/C12H12N4O4/c1-6-13-10(16-15-6)11(17)14-9-5-7(20-2)3-4-8(9)12(18)19/h3-5H,1-2H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyCLFXAPRQMLJIMB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.07
Rot. Bonds4

About 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid

4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid (PubChem CID 115411101) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid
PubChem CID115411101
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)c2n[nH]c(C)n2)c1
InChIInChI=1S/C12H12N4O4/c1-6-13-10(16-15-6)11(17)14-9-5-7(20-2)3-4-8(9)12(18)19/h3-5H,1-2H3,(H,14,17)(H,18,19)(H,13,15,16)
InChIKeyCLFXAPRQMLJIMB-UHFFFAOYSA-N
XLogP1.07
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid (CID 115411101) is 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)c2n[nH]c(C)n2)c1.
What is the InChIKey of 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid?
The InChIKey is CLFXAPRQMLJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6-13-10(16-15-6)11(17)14-9-5-7(20-2)3-4-8(9)12(18)19/h3-5H,1-2H3,(H,14,17)(H,18,19)(H,13,15,16).
What are the key properties of 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid?
4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115411101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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