5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid

C12H13N5O4 — CID 62119591

IUPAC5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1cnnc1CNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H13N5O4/c1-17-6-14-16-10(17)5-13-12(21)15-9-3-2-7(18)4-8(9)11(19)20/h2-4,6,18H,5H2,1H3,(H,19,20)(H2,13,15,21)
InChIKeyHFNPJYVITTXZGH-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.54
Rot. Bonds4

About 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid

5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 62119591) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID62119591
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1cnnc1CNC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H13N5O4/c1-17-6-14-16-10(17)5-13-12(21)15-9-3-2-7(18)4-8(9)11(19)20/h2-4,6,18H,5H2,1H3,(H,19,20)(H2,13,15,21)
InChIKeyHFNPJYVITTXZGH-UHFFFAOYSA-N
XLogP0.54
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709
3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62119063
2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
5-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61406140
5-hydroxy-2-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61405707
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62103619

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid (CID 62119591) is 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is Cn1cnnc1CNC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is HFNPJYVITTXZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-17-6-14-16-10(17)5-13-12(21)15-9-3-2-7(18)4-8(9)11(19)20/h2-4,6,18H,5H2,1H3,(H,19,20)(H2,13,15,21).
What are the key properties of 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid?
5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 62119591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).