1-benzyl-4-butylselanyltriazole

C13H17N3Se — CID 71513450

IUPAC1-benzyl-4-butylselanyltriazole
SMILESCCCC[Se]c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H17N3Se/c1-2-3-9-17-13-11-16(15-14-13)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyJVEMGNRZIQAEKK-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.87
Rot. Bonds6

About 1-benzyl-4-butylselanyltriazole

1-benzyl-4-butylselanyltriazole (PubChem CID 71513450) has the molecular formula C13H17N3Se and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-benzyl-4-butylselanyltriazole.

Molecular Properties

Compound Name1-benzyl-4-butylselanyltriazole
PubChem CID71513450
Molecular FormulaC13H17N3Se
Molecular Weight294.26 g/mol
Exact Mass295.06
IUPAC Name1-benzyl-4-butylselanyltriazole
SMILESCCCC[Se]c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H17N3Se/c1-2-3-9-17-13-11-16(15-14-13)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyJVEMGNRZIQAEKK-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-phenylselanyltriazole
CID 102453172
1-benzyl-4-pentyltriazole
CID 71590860
octyl 1-benzyltriazole-4-carboxylate
CID 132517584
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
1-benzyl-4-fluorotriazole
CID 102109152
N,N-bis[(1-benzyltriazol-4-yl)methyl]propan-1-amine
CID 118387790
1,4-dibenzyltriazole
CID 56663361
1-benzyl-N-octylpyrazol-4-amine
CID 63451849
1-benzyl-N-heptylpyrazol-4-amine
CID 63451804
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butylselanyltriazole?
The IUPAC name of 1-benzyl-4-butylselanyltriazole (CID 71513450) is 1-benzyl-4-butylselanyltriazole.
What is the SMILES notation for 1-benzyl-4-butylselanyltriazole?
The canonical SMILES for 1-benzyl-4-butylselanyltriazole is CCCC[Se]c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-butylselanyltriazole?
The InChIKey is JVEMGNRZIQAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3Se/c1-2-3-9-17-13-11-16(15-14-13)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 1-benzyl-4-butylselanyltriazole?
1-benzyl-4-butylselanyltriazole has a molecular weight of 294.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butylselanyltriazole is sourced from PubChem (CID 71513450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).