N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide

C23H28N6O — CID 46431818

IUPACN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C23H28N6O/c1-19-7-5-10-21(17-19)28-15-13-27(14-16-28)12-6-11-24-23(30)22-18-29(26-25-22)20-8-3-2-4-9-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,24,30)
InChIKeyPBZUEZYUBZIUSN-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.52
Rot. Bonds7

About N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide

N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide (PubChem CID 46431818) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
PubChem CID46431818
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C23H28N6O/c1-19-7-5-10-21(17-19)28-15-13-27(14-16-28)12-6-11-24-23(30)22-18-29(26-25-22)20-8-3-2-4-9-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,24,30)
InChIKeyPBZUEZYUBZIUSN-UHFFFAOYSA-N
XLogP2.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111429573
N-(3-morpholin-4-ylpropyl)-1-phenyltriazole-4-carboxamide
CID 46407515
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1,2,5-thiadiazole-3-carboxamide
CID 87010293
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
[4-(3-methylphenyl)piperazin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 46407910
methane;N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]quinoline-2-carboxamide
CID 161383648
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55760895

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide?
The IUPAC name of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide (CID 46431818) is N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)nn3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide?
The InChIKey is PBZUEZYUBZIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-19-7-5-10-21(17-19)28-15-13-27(14-16-28)12-6-11-24-23(30)22-18-29(26-25-22)20-8-3-2-4-9-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,24,30).
What are the key properties of N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide?
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-1-phenyltriazole-4-carboxamide is sourced from PubChem (CID 46431818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).