1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid

C15H12N4O3 — CID 53192981

IUPAC1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIInChI=1S/C15H12N4O3/c1-22-11-7-5-10(6-8-11)19-14(12-4-2-3-9-16-12)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeySNYJVPDIMDRYSH-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid

1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 53192981) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID53192981
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIInChI=1S/C15H12N4O3/c1-22-11-7-5-10(6-8-11)19-14(12-4-2-3-9-16-12)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeySNYJVPDIMDRYSH-UHFFFAOYSA-N
XLogP2.04
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (CID 53192981) is 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is SNYJVPDIMDRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-22-11-7-5-10(6-8-11)19-14(12-4-2-3-9-16-12)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21).
What are the key properties of 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53192981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).