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

C15H12ClN5O — CID 20973769

IUPAC1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN5O/c16-12-4-1-5-13(7-12)21-10-14(19-20-21)15(22)18-9-11-3-2-6-17-8-11/h1-8,10H,9H2,(H,18,22)
InChIKeyXAIFRXUGCZKSEG-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.25
Rot. Bonds4

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

1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 20973769) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID20973769
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C15H12ClN5O/c16-12-4-1-5-13(7-12)21-10-14(19-20-21)15(22)18-9-11-3-2-6-17-8-11/h1-8,10H,9H2,(H,18,22)
InChIKeyXAIFRXUGCZKSEG-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 20973769) is 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is O=C(NCc1cccnc1)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is XAIFRXUGCZKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c16-12-4-1-5-13(7-12)21-10-14(19-20-21)15(22)18-9-11-3-2-6-17-8-11/h1-8,10H,9H2,(H,18,22).
What are the key properties of 1-(3-chlorophenyl)-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-(3-chlorophenyl)-N-(pyridin-3-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-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 20973769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).