4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole

C7H12F3N3 — CID 90781184

IUPAC4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCCCCN1CNN=C1C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-2-3-4-13-5-11-12-6(13)7(8,9)10/h11H,2-5H2,1H3
InChIKeyKNWSSLNACOLAGX-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.52
Rot. Bonds3

About 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole

4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 90781184) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
PubChem CID90781184
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
SMILESCCCCN1CNN=C1C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-2-3-4-13-5-11-12-6(13)7(8,9)10/h11H,2-5H2,1H3
InChIKeyKNWSSLNACOLAGX-UHFFFAOYSA-N
XLogP1.52
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-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 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole (CID 90781184) is 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is CCCCN1CNN=C1C(F)(F)F.
What is the InChIKey of 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is KNWSSLNACOLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-2-3-4-13-5-11-12-6(13)7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole?
4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 195.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 90781184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).