4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

C12H14N4O3 — CID 81304952

IUPAC4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NCc2nncn2C)c1
InChIInChI=1S/C12H14N4O3/c1-16-7-14-15-11(16)6-13-10-5-8(19-2)3-4-9(10)12(17)18/h3-5,7,13H,6H2,1-2H3,(H,17,18)
InChIKeyKXZCSDWMYQNROP-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.13
Rot. Bonds5

About 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid

4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (PubChem CID 81304952) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
PubChem CID81304952
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NCc2nncn2C)c1
InChIInChI=1S/C12H14N4O3/c1-16-7-14-15-11(16)6-13-10-5-8(19-2)3-4-9(10)12(17)18/h3-5,7,13H,6H2,1-2H3,(H,17,18)
InChIKeyKXZCSDWMYQNROP-UHFFFAOYSA-N
XLogP1.13
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244751
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119591
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methoxybenzoic acid
CID 82735434
2-[2-[ethyl(methyl)amino]ethylamino]-4-methoxybenzoic acid
CID 81304682
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid (CID 81304952) is 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is COc1ccc(C(=O)O)c(NCc2nncn2C)c1.
What is the InChIKey of 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
The InChIKey is KXZCSDWMYQNROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-16-7-14-15-11(16)6-13-10-5-8(19-2)3-4-9(10)12(17)18/h3-5,7,13H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid?
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 81304952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).