1-benzyl-4-butyltriazole

C13H17N3 — CID 24887144

IUPAC1-benzyl-4-butyltriazole
SMILESCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H17N3/c1-2-3-9-13-11-16(15-14-13)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyZEUSJLRLKGNXLV-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.67
Rot. Bonds5

About 1-benzyl-4-butyltriazole

1-benzyl-4-butyltriazole (PubChem CID 24887144) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-benzyl-4-butyltriazole.

Molecular Properties

Compound Name1-benzyl-4-butyltriazole
PubChem CID24887144
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-benzyl-4-butyltriazole
SMILESCCCCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H17N3/c1-2-3-9-13-11-16(15-14-13)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyZEUSJLRLKGNXLV-UHFFFAOYSA-N
XLogP2.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-butyltriazole?
The IUPAC name of 1-benzyl-4-butyltriazole (CID 24887144) is 1-benzyl-4-butyltriazole.
What is the SMILES notation for 1-benzyl-4-butyltriazole?
The canonical SMILES for 1-benzyl-4-butyltriazole is CCCCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-butyltriazole?
The InChIKey is ZEUSJLRLKGNXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-3-9-13-11-16(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-butyltriazole?
1-benzyl-4-butyltriazole has a molecular weight of 215.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-butyltriazole is sourced from PubChem (CID 24887144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).