1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide

C23H19ClN6O2 — CID 78885968

IUPAC1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN6O2/c1-15-27-21(29-30(15)20-10-8-17(24)9-11-20)23(32)28-18-7-4-5-16(13-18)22(31)26-14-19-6-2-3-12-25-19/h2-13H,14H2,1H3,(H,26,31)(H,28,32)
InChIKeySWWNBTIAXFKMBL-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78885968) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78885968
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN6O2/c1-15-27-21(29-30(15)20-10-8-17(24)9-11-20)23(32)28-18-7-4-5-16(13-18)22(31)26-14-19-6-2-3-12-25-19/h2-13H,14H2,1H3,(H,26,31)(H,28,32)
InChIKeySWWNBTIAXFKMBL-UHFFFAOYSA-N
XLogP3.81
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78875854
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CID 78890975
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CID 13177095
2-chloro-4-fluoro-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
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CID 98827364
6-(diethylamino)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 48659585
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CID 17297031
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
1,3-dimethyl-6-phenyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55783589
1-(4-chlorophenyl)-N-[4-(dipropylcarbamoyl)phenyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78891410
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359
4-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55964902

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 78885968) is 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SWWNBTIAXFKMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-15-27-21(29-30(15)20-10-8-17(24)9-11-20)23(32)28-18-7-4-5-16(13-18)22(31)26-14-19-6-2-3-12-25-19/h2-13H,14H2,1H3,(H,26,31)(H,28,32).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78885968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).