N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide

C21H24N6O — CID 18189625

IUPACN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C21H24N6O/c1-16-14-18(26-12-10-25(2)11-13-26)8-9-19(16)23-21(28)20-15-22-27(24-20)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,28)
InChIKeyOCRHWHNYLYEJLL-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.58
Rot. Bonds4

About N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide

N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide (PubChem CID 18189625) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
PubChem CID18189625
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC NameN-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C21H24N6O/c1-16-14-18(26-12-10-25(2)11-13-26)8-9-19(16)23-21(28)20-15-22-27(24-20)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,28)
InChIKeyOCRHWHNYLYEJLL-UHFFFAOYSA-N
XLogP2.58
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide (CID 18189625) is N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is OCRHWHNYLYEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-16-14-18(26-12-10-25(2)11-13-26)8-9-19(16)23-21(28)20-15-22-27(24-20)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,28).
What are the key properties of N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide?
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 18189625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).