1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

C15H11ClN4O2 — CID 94940605

IUPAC1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C15H11ClN4O2/c1-9-11(16)5-2-6-12(9)20-14(10-4-3-7-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyQTDGRIPEUBZYNJ-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.99
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 94940605) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID94940605
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC Name1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1-c1cccnc1
InChIInChI=1S/C15H11ClN4O2/c1-9-11(16)5-2-6-12(9)20-14(10-4-3-7-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyQTDGRIPEUBZYNJ-UHFFFAOYSA-N
XLogP2.99
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56768698
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
CID 82298279
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
1-(2-chlorophenyl)-N-cyclohexyl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037101
1-(2-chlorophenyl)-N-[(3,5-difluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332449
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 94940403
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
1-(2-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332441

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (CID 94940605) is 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is Cc1c(Cl)cccc1-n1nnc(C(=O)O)c1-c1cccnc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is QTDGRIPEUBZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c1-9-11(16)5-2-6-12(9)20-14(10-4-3-7-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 94940605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).