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

C16H13N3O3 — CID 900934

IUPAC1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-13-9-7-12(8-10-13)19-15(11-5-3-2-4-6-11)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyBULCXVGTMGQCPF-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.64
Rot. Bonds4

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

1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 900934) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
PubChem CID900934
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-13-9-7-12(8-10-13)19-15(11-5-3-2-4-6-11)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21)
InChIKeyBULCXVGTMGQCPF-UHFFFAOYSA-N
XLogP2.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid (CID 900934) is 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)nc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is BULCXVGTMGQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-13-9-7-12(8-10-13)19-15(11-5-3-2-4-6-11)17-14(18-19)16(20)21/h2-10H,1H3,(H,20,21).
What are the key properties of 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid?
1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 900934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).