1-benzyl-4-butyl-5-(2-phenylethynyl)triazole

C21H21N3 — CID 177454367

IUPAC1-benzyl-4-butyl-5-(2-phenylethynyl)triazole
SMILESCCCCc1nnn(Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C21H21N3/c1-2-3-14-20-21(16-15-18-10-6-4-7-11-18)24(23-22-20)17-19-12-8-5-9-13-19/h4-13H,2-3,14,17H2,1H3
InChIKeyHBJIELRRGRQSEW-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.07
Rot. Bonds5

About 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole

1-benzyl-4-butyl-5-(2-phenylethynyl)triazole (PubChem CID 177454367) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-butyl-5-(2-phenylethynyl)triazole
PubChem CID177454367
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name1-benzyl-4-butyl-5-(2-phenylethynyl)triazole
SMILESCCCCc1nnn(Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C21H21N3/c1-2-3-14-20-21(16-15-18-10-6-4-7-11-18)24(23-22-20)17-19-12-8-5-9-13-19/h4-13H,2-3,14,17H2,1H3
InChIKeyHBJIELRRGRQSEW-UHFFFAOYSA-N
XLogP4.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole?
The IUPAC name of 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole (CID 177454367) is 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole.
What is the SMILES notation for 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole?
The canonical SMILES for 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole is CCCCc1nnn(Cc2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole?
The InChIKey is HBJIELRRGRQSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c1-2-3-14-20-21(16-15-18-10-6-4-7-11-18)24(23-22-20)17-19-12-8-5-9-13-19/h4-13H,2-3,14,17H2,1H3.
What are the key properties of 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole?
1-benzyl-4-butyl-5-(2-phenylethynyl)triazole has a molecular weight of 315.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butyl-5-(2-phenylethynyl)triazole is sourced from PubChem (CID 177454367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).