5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid

C11H12N4O2 — CID 83895139

IUPAC5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCNc1nnc(C(=O)O)n1-c1cccc(C)c1
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-9(10(16)17)13-14-11(15)12-2/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyDJSQBHLESBKOAO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.32
Rot. Bonds3

About 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid

5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 83895139) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID83895139
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCNc1nnc(C(=O)O)n1-c1cccc(C)c1
InChIInChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-9(10(16)17)13-14-11(15)12-2/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyDJSQBHLESBKOAO-UHFFFAOYSA-N
XLogP1.32
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
CID 83889259
3-(3-methylphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82472009
2-methyl-1-(3-methylphenyl)benzimidazole-5-carboxylic acid
CID 158432940
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
(2R)-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 37060851
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362
(2R)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 40719534
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid (CID 83895139) is 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid is CNc1nnc(C(=O)O)n1-c1cccc(C)c1.
What is the InChIKey of 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is DJSQBHLESBKOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-4-3-5-8(6-7)15-9(10(16)17)13-14-11(15)12-2/h3-6H,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid?
5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-4-(3-methylphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83895139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).