N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide

C15H13ClN6O — CID 44564690

IUPACN-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1n[nH]nc1NCc1ccncc1
InChIInChI=1S/C15H13ClN6O/c16-11-1-3-12(4-2-11)19-15(23)13-14(21-22-20-13)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,19,23)(H2,18,20,21,22)
InChIKeyXYIHHICGXIOGRV-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.72
Rot. Bonds5

About N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide

N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide (PubChem CID 44564690) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide
PubChem CID44564690
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC NameN-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1n[nH]nc1NCc1ccncc1
InChIInChI=1S/C15H13ClN6O/c16-11-1-3-12(4-2-11)19-15(23)13-14(21-22-20-13)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,19,23)(H2,18,20,21,22)
InChIKeyXYIHHICGXIOGRV-UHFFFAOYSA-N
XLogP2.72
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide (CID 44564690) is N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1n[nH]nc1NCc1ccncc1.
What is the InChIKey of N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide?
The InChIKey is XYIHHICGXIOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c16-11-1-3-12(4-2-11)19-15(23)13-14(21-22-20-13)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,19,23)(H2,18,20,21,22).
What are the key properties of N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide?
N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-(pyridin-4-ylmethylamino)-2H-triazole-4-carboxamide is sourced from PubChem (CID 44564690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).