2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid

C16H14N4O3 — CID 134589387

IUPAC2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid
SMILESCOc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)O
InChIInChI=1S/C16H14N4O3/c1-23-14-8-7-11(9-13(14)15(21)22)18-16-17-10-20(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)(H,21,22)
InChIKeyAVAQOXYBXDQWTD-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.72
Rot. Bonds5

About 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid

2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid (PubChem CID 134589387) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid
PubChem CID134589387
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid
SMILESCOc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)O
InChIInChI=1S/C16H14N4O3/c1-23-14-8-7-11(9-13(14)15(21)22)18-16-17-10-20(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)(H,21,22)
InChIKeyAVAQOXYBXDQWTD-UHFFFAOYSA-N
XLogP2.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-methyl-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzamide
CID 134589371
[2-methoxy-4-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 134589705
2-methoxy-N-(oxetan-3-yl)-4-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzamide
CID 134589815
1-phenyl-N-(3-propan-2-yloxyphenyl)-1,2,4-triazol-3-amine
CID 11770857
N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944274
N-[3-methoxy-4-[(3R)-oxolan-3-yl]phenyl]-1-phenyl-1,2,4-triazol-3-amine
CID 134589468
2-methyl-N-[3-methyl-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]phenyl]propanamide
CID 134589530
4-[(1-phenyl-1,2,4-triazol-3-yl)amino]-2-propan-2-yloxybenzonitrile
CID 134589185
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
CID 107208994
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
N-(3-cyclopropyloxyphenyl)-1-phenyl-1,2,4-triazol-3-amine
CID 134589560
1-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-1,2,4-triazol-3-amine
CID 134605893

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid?
The IUPAC name of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid (CID 134589387) is 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid is COc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid?
The InChIKey is AVAQOXYBXDQWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-14-8-7-11(9-13(14)15(21)22)18-16-17-10-20(19-16)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid?
2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 134589387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).