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

C12H13N5O4 — CID 115412327

IUPAC4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Nc2ncnn2C)c1
InChIInChI=1S/C12H13N5O4/c1-17-11(13-6-14-17)16-12(20)15-9-5-7(21-2)3-4-8(9)10(18)19/h3-6H,1-2H3,(H,18,19)(H2,13,14,15,16,20)
InChIKeyRWLHRLRFXQKGSU-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.17
Rot. Bonds4

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

4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid (PubChem CID 115412327) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid
PubChem CID115412327
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)Nc2ncnn2C)c1
InChIInChI=1S/C12H13N5O4/c1-17-11(13-6-14-17)16-12(20)15-9-5-7(21-2)3-4-8(9)10(18)19/h3-6H,1-2H3,(H,18,19)(H2,13,14,15,16,20)
InChIKeyRWLHRLRFXQKGSU-UHFFFAOYSA-N
XLogP1.17
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 110467173
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-4-methoxybenzoic acid
CID 115412120
4-methoxy-2-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467377
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 115412042
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 115412182
4-methoxy-2-(pentylcarbamoylamino)benzoic acid
CID 115412008
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
CID 115412093

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid (CID 115412327) is 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)Nc2ncnn2C)c1.
What is the InChIKey of 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid?
The InChIKey is RWLHRLRFXQKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-17-11(13-6-14-17)16-12(20)15-9-5-7(21-2)3-4-8(9)10(18)19/h3-6H,1-2H3,(H,18,19)(H2,13,14,15,16,20).
What are the key properties of 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid?
4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115412327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).