5-butyl-4-tert-butyl-1-ethyltriazole

C12H23N3 — CID 69386052

IUPAC5-butyl-4-tert-butyl-1-ethyltriazole
SMILESCCCCc1c(C(C)(C)C)nnn1CC
InChIInChI=1S/C12H23N3/c1-6-8-9-10-11(12(3,4)5)13-14-15(10)7-2/h6-9H2,1-5H3
InChIKeyQKJLOXQKLUIASN-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.94
Rot. Bonds4

About 5-butyl-4-tert-butyl-1-ethyltriazole

5-butyl-4-tert-butyl-1-ethyltriazole (PubChem CID 69386052) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 5-butyl-4-tert-butyl-1-ethyltriazole.

Molecular Properties

Compound Name5-butyl-4-tert-butyl-1-ethyltriazole
PubChem CID69386052
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name5-butyl-4-tert-butyl-1-ethyltriazole
SMILESCCCCc1c(C(C)(C)C)nnn1CC
InChIInChI=1S/C12H23N3/c1-6-8-9-10-11(12(3,4)5)13-14-15(10)7-2/h6-9H2,1-5H3
InChIKeyQKJLOXQKLUIASN-UHFFFAOYSA-N
XLogP2.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-4-tert-butyl-1-ethyltriazole 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 5-butyl-4-tert-butyl-1-ethyltriazole?
The IUPAC name of 5-butyl-4-tert-butyl-1-ethyltriazole (CID 69386052) is 5-butyl-4-tert-butyl-1-ethyltriazole.
What is the SMILES notation for 5-butyl-4-tert-butyl-1-ethyltriazole?
The canonical SMILES for 5-butyl-4-tert-butyl-1-ethyltriazole is CCCCc1c(C(C)(C)C)nnn1CC.
What is the InChIKey of 5-butyl-4-tert-butyl-1-ethyltriazole?
The InChIKey is QKJLOXQKLUIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-6-8-9-10-11(12(3,4)5)13-14-15(10)7-2/h6-9H2,1-5H3.
What are the key properties of 5-butyl-4-tert-butyl-1-ethyltriazole?
5-butyl-4-tert-butyl-1-ethyltriazole has a molecular weight of 209.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-tert-butyl-1-ethyltriazole is sourced from PubChem (CID 69386052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).