1-hexyl-5-propyl-4-(trifluoromethyl)triazole

C12H20F3N3 — CID 69383165

IUPAC1-hexyl-5-propyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1CCC
InChIInChI=1S/C12H20F3N3/c1-3-5-6-7-9-18-10(8-4-2)11(16-17-18)12(13,14)15/h3-9H2,1-2H3
InChIKeyWWNNISNXUGWTCQ-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.83
Rot. Bonds7

About 1-hexyl-5-propyl-4-(trifluoromethyl)triazole

1-hexyl-5-propyl-4-(trifluoromethyl)triazole (PubChem CID 69383165) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-hexyl-5-propyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-hexyl-5-propyl-4-(trifluoromethyl)triazole
PubChem CID69383165
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name1-hexyl-5-propyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1CCC
InChIInChI=1S/C12H20F3N3/c1-3-5-6-7-9-18-10(8-4-2)11(16-17-18)12(13,14)15/h3-9H2,1-2H3
InChIKeyWWNNISNXUGWTCQ-UHFFFAOYSA-N
XLogP3.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexyl-5-propyl-4-(trifluoromethyl)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-hexyl-5-propyl-4-(trifluoromethyl)triazole?
The IUPAC name of 1-hexyl-5-propyl-4-(trifluoromethyl)triazole (CID 69383165) is 1-hexyl-5-propyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-hexyl-5-propyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-hexyl-5-propyl-4-(trifluoromethyl)triazole is CCCCCCn1nnc(C(F)(F)F)c1CCC.
What is the InChIKey of 1-hexyl-5-propyl-4-(trifluoromethyl)triazole?
The InChIKey is WWNNISNXUGWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-3-5-6-7-9-18-10(8-4-2)11(16-17-18)12(13,14)15/h3-9H2,1-2H3.
What are the key properties of 1-hexyl-5-propyl-4-(trifluoromethyl)triazole?
1-hexyl-5-propyl-4-(trifluoromethyl)triazole has a molecular weight of 263.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-propyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69383165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).