4-butyl-1-phenyltriazole

C12H15N3 — CID 25191665

IUPAC4-butyl-1-phenyltriazole
SMILESCCCCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H15N3/c1-2-3-7-11-10-15(14-13-11)12-8-5-4-6-9-12/h4-6,8-10H,2-3,7H2,1H3
InChIKeyLXPQQIUDZHEMDC-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.61
Rot. Bonds4

About 4-butyl-1-phenyltriazole

4-butyl-1-phenyltriazole (PubChem CID 25191665) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-butyl-1-phenyltriazole.

Molecular Properties

Compound Name4-butyl-1-phenyltriazole
PubChem CID25191665
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-butyl-1-phenyltriazole
SMILESCCCCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C12H15N3/c1-2-3-7-11-10-15(14-13-11)12-8-5-4-6-9-12/h4-6,8-10H,2-3,7H2,1H3
InChIKeyLXPQQIUDZHEMDC-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-phenyltriazole?
The IUPAC name of 4-butyl-1-phenyltriazole (CID 25191665) is 4-butyl-1-phenyltriazole.
What is the SMILES notation for 4-butyl-1-phenyltriazole?
The canonical SMILES for 4-butyl-1-phenyltriazole is CCCCc1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-butyl-1-phenyltriazole?
The InChIKey is LXPQQIUDZHEMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-3-7-11-10-15(14-13-11)12-8-5-4-6-9-12/h4-6,8-10H,2-3,7H2,1H3.
What are the key properties of 4-butyl-1-phenyltriazole?
4-butyl-1-phenyltriazole has a molecular weight of 201.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-phenyltriazole is sourced from PubChem (CID 25191665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).