4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

C12H12N4O5 — CID 63648089

IUPAC4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESCOc1cc(NC(=O)c2ncn[nH]2)c(C(=O)O)cc1OC
InChIInChI=1S/C12H12N4O5/c1-20-8-3-6(12(18)19)7(4-9(8)21-2)15-11(17)10-13-5-14-16-10/h3-5H,1-2H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyOLVDPJLQLAFWMG-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.77
Rot. Bonds5

About 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (PubChem CID 63648089) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
PubChem CID63648089
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESCOc1cc(NC(=O)c2ncn[nH]2)c(C(=O)O)cc1OC
InChIInChI=1S/C12H12N4O5/c1-20-8-3-6(12(18)19)7(4-9(8)21-2)15-11(17)10-13-5-14-16-10/h3-5H,1-2H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyOLVDPJLQLAFWMG-UHFFFAOYSA-N
XLogP0.77
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)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

5-hydroxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652944
N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 23908681
5-iodo-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652241
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 39350763
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
4,5-dimethoxy-2-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 16774874
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
4,5-dimethoxy-2-(thiophene-3-carbonylamino)benzoic acid
CID 16771039
3-fluoro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
CID 63652950
3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811778
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (CID 63648089) is 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is COc1cc(NC(=O)c2ncn[nH]2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The InChIKey is OLVDPJLQLAFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-20-8-3-6(12(18)19)7(4-9(8)21-2)15-11(17)10-13-5-14-16-10/h3-5H,1-2H3,(H,15,17)(H,18,19)(H,13,14,16).
What are the key properties of 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63648089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).