1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C22H26ClN7O — CID 78879226

IUPAC1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN1CCN(c2ccc(CNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)cn2)CC1
InChIInChI=1S/C22H26ClN7O/c1-3-28-10-12-29(13-11-28)20-9-4-17(14-24-20)15-25-22(31)21-26-16(2)30(27-21)19-7-5-18(23)6-8-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,31)
InChIKeyKTXXNJVGPZKHLO-UHFFFAOYSA-N
MW439.95 g/mol
LogP2.70
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 78879226) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID78879226
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN1CCN(c2ccc(CNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)cn2)CC1
InChIInChI=1S/C22H26ClN7O/c1-3-28-10-12-29(13-11-28)20-9-4-17(14-24-20)15-25-22(31)21-26-16(2)30(27-21)19-7-5-18(23)6-8-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,31)
InChIKeyKTXXNJVGPZKHLO-UHFFFAOYSA-N
XLogP2.70
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 78881980
1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 78880112
1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78902164
1-(4-chlorophenyl)-5-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78881949
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-propan-2-ylbenzamide
CID 55744551
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2,6-dimethylquinoline-3-carboxamide
CID 47057738
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]but-2-ynamide
CID 146083518
N-[(4-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254160
1-(4-chlorophenyl)-5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 24548447
ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate
CID 55744407
2-(2,5-dichlorophenyl)sulfanyl-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 55911629

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 78879226) is 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is CCN1CCN(c2ccc(CNC(=O)c3nc(C)n(-c4ccc(Cl)cc4)n3)cn2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is KTXXNJVGPZKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-3-28-10-12-29(13-11-28)20-9-4-17(14-24-20)15-25-22(31)21-26-16(2)30(27-21)19-7-5-18(23)6-8-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,31).
What are the key properties of 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78879226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).