N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide

C17H20N6O — CID 656039

IUPACN-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C17H20N6O/c1-14(15-6-3-2-4-7-15)23-12-16(20-21-23)17(24)19-8-5-10-22-11-9-18-13-22/h2-4,6-7,9,11-14H,5,8,10H2,1H3,(H,19,24)
InChIKeyZEQUEHXTJBUKHU-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.90
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide

N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide (PubChem CID 656039) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide
PubChem CID656039
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCCCn2ccnc2)nn1
InChIInChI=1S/C17H20N6O/c1-14(15-6-3-2-4-7-15)23-12-16(20-21-23)17(24)19-8-5-10-22-11-9-18-13-22/h2-4,6-7,9,11-14H,5,8,10H2,1H3,(H,19,24)
InChIKeyZEQUEHXTJBUKHU-UHFFFAOYSA-N
XLogP1.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide (CID 656039) is N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide is CC(c1ccccc1)n1cc(C(=O)NCCCn2ccnc2)nn1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The InChIKey is ZEQUEHXTJBUKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-14(15-6-3-2-4-7-15)23-12-16(20-21-23)17(24)19-8-5-10-22-11-9-18-13-22/h2-4,6-7,9,11-14H,5,8,10H2,1H3,(H,19,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-(1-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 656039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).