2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid

C10H9N3O3 — CID 82512716

IUPAC2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESCOc1ccc(-n2cncn2)cc1C(=O)O
InChIInChI=1S/C10H9N3O3/c1-16-9-3-2-7(4-8(9)10(14)15)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
InChIKeyKPWKADXCAHFYTA-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.97
Rot. Bonds3

About 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid

2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 82512716) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID82512716
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESCOc1ccc(-n2cncn2)cc1C(=O)O
InChIInChI=1S/C10H9N3O3/c1-16-9-3-2-7(4-8(9)10(14)15)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
InChIKeyKPWKADXCAHFYTA-UHFFFAOYSA-N
XLogP0.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
5-chloro-4-iodo-2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55608636
2-methoxy-5-sulfamoyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574206
5-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-methoxybenzoic acid
CID 40789040
2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
CID 18464702
2-methoxy-5-(2-methylimidazol-1-yl)benzoic acid
CID 82513098
N-(2,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18104017
2-methoxy-N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-5-sulfamoylbenzamide
CID 51134168
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816348

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid (CID 82512716) is 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid is COc1ccc(-n2cncn2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is KPWKADXCAHFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-9-3-2-7(4-8(9)10(14)15)13-6-11-5-12-13/h2-6H,1H3,(H,14,15).
What are the key properties of 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid?
2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 82512716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).