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

C15H12N4O3 — CID 45030984

IUPAC1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCOc1ccccc1-n1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C15H12N4O3/c1-22-12-5-3-2-4-11(12)19-14(10-6-8-16-9-7-10)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyRKMMMKQBKDLJTR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.04
Rot. Bonds4

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

1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 45030984) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID45030984
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESCOc1ccccc1-n1nnc(C(=O)O)c1-c1ccncc1
InChIInChI=1S/C15H12N4O3/c1-22-12-5-3-2-4-11(12)19-14(10-6-8-16-9-7-10)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21)
InChIKeyRKMMMKQBKDLJTR-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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Related Compounds

1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56768698
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 53123678
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-phenyl-5-pyridin-4-yltriazole-4-carboxamide
CID 53123513
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 45030984) is 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is COc1ccccc1-n1nnc(C(=O)O)c1-c1ccncc1.
What is the InChIKey of 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is RKMMMKQBKDLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-22-12-5-3-2-4-11(12)19-14(10-6-8-16-9-7-10)13(15(20)21)17-18-19/h2-9H,1H3,(H,20,21).
What are the key properties of 1-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2-methoxyphenyl)-5-pyridin-4-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-(2-methoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 45030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).