1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C15H12ClN5O — CID 17015537

IUPAC1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN5O/c16-11-4-3-6-13(8-11)21-10-14(19-20-21)15(22)18-9-12-5-1-2-7-17-12/h1-8,10H,9H2,(H,18,22)
InChIKeyZTMFIMAFUFTFMN-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.25
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 17015537) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID17015537
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN5O/c16-11-4-3-6-13(8-11)21-10-14(19-20-21)15(22)18-9-12-5-1-2-7-17-12/h1-8,10H,9H2,(H,18,22)
InChIKeyZTMFIMAFUFTFMN-UHFFFAOYSA-N
XLogP2.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)pyrazine-2-carboxamide
CID 470912
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
3-amino-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 113447561
N-(2-chlorophenyl)pyrazine-2-carboxamide
CID 279866
US10344025, Example 111
CID 118646346
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 652936
1-Benzyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 653230
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 656099
N-[1-[(4-chlorophenyl)methyl]-4-pyrazolyl]-2-pyrazinecarboxamide
CID 1247210
N'-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-pyrazinecarbohydrazide
CID 5453980
N-(3-chlorophenyl)quinoxaline-2-carboxamide
CID 7678294

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 17015537) is 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is ZTMFIMAFUFTFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-11-4-3-6-13(8-11)21-10-14(19-20-21)15(22)18-9-12-5-1-2-7-17-12/h1-8,10H,9H2,(H,18,22).
What are the key properties of 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 313.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 17015537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).