5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide

C16H12ClN5O2 — CID 13273295

IUPAC5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CCl)n(-c2ccccc2C(=O)c2ccccn2)n1
InChIInChI=1S/C16H12ClN5O2/c17-9-13-20-16(15(18)24)21-22(13)12-7-2-1-5-10(12)14(23)11-6-3-4-8-19-11/h1-8H,9H2,(H2,18,24)
InChIKeyZNWNRJTUQCTCTK-UHFFFAOYSA-N
MW341.76 g/mol
LogP1.73
Rot. Bonds5

About 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide

5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 13273295) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID13273295
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Name5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(CCl)n(-c2ccccc2C(=O)c2ccccn2)n1
InChIInChI=1S/C16H12ClN5O2/c17-9-13-20-16(15(18)24)21-22(13)12-7-2-1-5-10(12)14(23)11-6-3-4-8-19-11/h1-8H,9H2,(H2,18,24)
InChIKeyZNWNRJTUQCTCTK-UHFFFAOYSA-N
XLogP1.73
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 13273295) is 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(CCl)n(-c2ccccc2C(=O)c2ccccn2)n1.
What is the InChIKey of 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZNWNRJTUQCTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c17-9-13-20-16(15(18)24)21-22(13)12-7-2-1-5-10(12)14(23)11-6-3-4-8-19-11/h1-8H,9H2,(H2,18,24).
What are the key properties of 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide?
5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 341.76 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 13273295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).