1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide

C19H28N6O — CID 648494

IUPAC1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCCN3CCN(C)CC3)nn2)cc1
InChIInChI=1S/C19H28N6O/c1-15-4-6-17(7-5-15)16(2)25-14-18(21-22-25)19(26)20-8-9-24-12-10-23(3)11-13-24/h4-7,14,16H,8-13H2,1-3H3,(H,20,26)
InChIKeyXKXQHJBEGFFYAJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.17
Rot. Bonds6

About 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide

1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide (PubChem CID 648494) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
PubChem CID648494
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
SMILESCc1ccc(C(C)n2cc(C(=O)NCCN3CCN(C)CC3)nn2)cc1
InChIInChI=1S/C19H28N6O/c1-15-4-6-17(7-5-15)16(2)25-14-18(21-22-25)19(26)20-8-9-24-12-10-23(3)11-13-24/h4-7,14,16H,8-13H2,1-3H3,(H,20,26)
InChIKeyXKXQHJBEGFFYAJ-UHFFFAOYSA-N
XLogP1.17
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide (CID 648494) is 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide is Cc1ccc(C(C)n2cc(C(=O)NCCN3CCN(C)CC3)nn2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
The InChIKey is XKXQHJBEGFFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-15-4-6-17(7-5-15)16(2)25-14-18(21-22-25)19(26)20-8-9-24-12-10-23(3)11-13-24/h4-7,14,16H,8-13H2,1-3H3,(H,20,26).
What are the key properties of 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide?
1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 648494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).