3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid

C16H13N3O2 — CID 59080708

IUPAC3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(16(20)21)14(17-18-19)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)
InChIKeyHQJTYNJQRPMJCR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.94
Rot. Bonds3

About 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid

3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 59080708) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID59080708
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(-c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(16(20)21)14(17-18-19)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21)
InChIKeyHQJTYNJQRPMJCR-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid (CID 59080708) is 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid is Cc1ccc(-n2nnc(-c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is HQJTYNJQRPMJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)19-15(16(20)21)14(17-18-19)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,21).
What are the key properties of 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
3-(4-methylphenyl)-5-phenyltriazole-4-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 3-(4-methylphenyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 59080708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).