1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

C21H24ClN7O — CID 78880112

IUPAC1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN7O/c1-15-25-20(26-29(15)18-5-3-17(22)4-6-18)21(30)24-14-16-7-8-23-19(13-16)28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)
InChIKeyJCJLIFUNTIFHPS-UHFFFAOYSA-N
MW425.92 g/mol
LogP2.31
Rot. Bonds5

About 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78880112) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID78880112
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN7O/c1-15-25-20(26-29(15)18-5-3-17(22)4-6-18)21(30)24-14-16-7-8-23-19(13-16)28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3,(H,24,30)
InChIKeyJCJLIFUNTIFHPS-UHFFFAOYSA-N
XLogP2.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (CID 78880112) is 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JCJLIFUNTIFHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-15-25-20(26-29(15)18-5-3-17(22)4-6-18)21(30)24-14-16-7-8-23-19(13-16)28-11-9-27(2)10-12-28/h3-8,13H,9-12,14H2,1-2H3,(H,24,30).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78880112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).