1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole

C13H25N3 — CID 164601181

IUPAC1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCn1cc(C(C)(C)CC(C)(C)CC)nn1
InChIInChI=1S/C13H25N3/c1-7-12(3,4)10-13(5,6)11-9-16(8-2)15-14-11/h9H,7-8,10H2,1-6H3
InChIKeyGZHFLULPJLXOOY-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.40
Rot. Bonds5

About 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole

1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole (PubChem CID 164601181) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole.

Molecular Properties

Compound Name1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole
PubChem CID164601181
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole
SMILESCCn1cc(C(C)(C)CC(C)(C)CC)nn1
InChIInChI=1S/C13H25N3/c1-7-12(3,4)10-13(5,6)11-9-16(8-2)15-14-11/h9H,7-8,10H2,1-6H3
InChIKeyGZHFLULPJLXOOY-UHFFFAOYSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)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-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole?
The IUPAC name of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole (CID 164601181) is 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole.
What is the SMILES notation for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole?
The canonical SMILES for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole is CCn1cc(C(C)(C)CC(C)(C)CC)nn1.
What is the InChIKey of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole?
The InChIKey is GZHFLULPJLXOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-7-12(3,4)10-13(5,6)11-9-16(8-2)15-14-11/h9H,7-8,10H2,1-6H3.
What are the key properties of 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole?
1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole has a molecular weight of 223.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2,4,4-trimethylhexan-2-yl)triazole is sourced from PubChem (CID 164601181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).