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

C17H15N3O3 — CID 177047233

IUPAC2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(C)cc1-n1nc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C17H15N3O3/c1-11-8-9-14(23-2)13(10-11)20-16(17(21)22)18-15(19-20)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,21,22)
InChIKeyYDEIGZPTRYEJES-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.95
Rot. Bonds4

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

2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 177047233) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID177047233
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(C)cc1-n1nc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C17H15N3O3/c1-11-8-9-14(23-2)13(10-11)20-16(17(21)22)18-15(19-20)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,21,22)
InChIKeyYDEIGZPTRYEJES-UHFFFAOYSA-N
XLogP2.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974044
3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzoic acid
CID 71308083
1-(2-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361926
3-acetyl-1-(2-methoxy-5-methylphenyl)-6-methylpyridazin-4-one
CID 82420636
N-(2-methoxy-5-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4799422
1-(2-methoxyphenyl)-3-methyl-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 82072143
1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82200726
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
CID 63355763
6-methoxy-1,3-diphenyl-1,2,4-benzotriazin-7-one
CID 53388862
4-(2-methoxy-5-methylphenyl)-1-methylimidazole-2-carboxylic acid
CID 82086061
N-(2-ethoxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 22516243

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 177047233) is 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is COc1ccc(C)cc1-n1nc(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YDEIGZPTRYEJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-8-9-14(23-2)13(10-11)20-16(17(21)22)18-15(19-20)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,21,22).
What are the key properties of 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 177047233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).