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

C16H13N3O2 — CID 900933

IUPAC1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(12-5-3-2-4-6-12)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyGGTZGVHQKDIWJD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds3

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

1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 900933) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID900933
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(12-5-3-2-4-6-12)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyGGTZGVHQKDIWJD-UHFFFAOYSA-N
XLogP2.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 2393120
diphenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 735580
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
1-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 900922
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
{[(1,5-diphenyl-1H-1,2,4-triazol-3-yl)carbonyl]amino}acetic acid
CID 900899
5-Methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 22064626
Methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 54753097
Methyl 5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56658057
Methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
Methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56664986
Methyl 5-cyclohexyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56668426

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 900933) is 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GGTZGVHQKDIWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(12-5-3-2-4-6-12)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 900933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).