2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

C12H13N5O4 — CID 104833746

IUPAC2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H13N5O4/c1-17(5-9-13-6-14-16-9)12(21)15-8-4-2-3-7(10(8)18)11(19)20/h2-4,6,18H,5H2,1H3,(H,15,21)(H,19,20)(H,13,14,16)
InChIKeyNQLGAWVPYLSJRR-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.87
Rot. Bonds4

About 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid

2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (PubChem CID 104833746) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
PubChem CID104833746
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
SMILESCN(Cc1ncn[nH]1)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H13N5O4/c1-17(5-9-13-6-14-16-9)12(21)15-8-4-2-3-7(10(8)18)11(19)20/h2-4,6,18H,5H2,1H3,(H,15,21)(H,19,20)(H,13,14,16)
InChIKeyNQLGAWVPYLSJRR-UHFFFAOYSA-N
XLogP0.87
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64512474
4-methyl-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 64517335
2-fluoro-4-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 107796316
2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
2-hydroxy-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512827
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458477
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]acetic acid
CID 64519833
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64517704
2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
6-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
CID 64519091

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid (CID 104833746) is 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is CN(Cc1ncn[nH]1)C(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
The InChIKey is NQLGAWVPYLSJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-17(5-9-13-6-14-16-9)12(21)15-8-4-2-3-7(10(8)18)11(19)20/h2-4,6,18H,5H2,1H3,(H,15,21)(H,19,20)(H,13,14,16).
What are the key properties of 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid?
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 104833746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).