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

C8H12F3N3 — CID 59539753

IUPAC5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C8H12F3N3/c1-7(2,3)6-12-5(8(9,10)11)13-14(6)4/h1-4H3
InChIKeyBALQDBUMLOHNJY-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.13
Rot. Bonds

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

5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 59539753) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID59539753
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
SMILESCn1nc(C(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C8H12F3N3/c1-7(2,3)6-12-5(8(9,10)11)13-14(6)4/h1-4H3
InChIKeyBALQDBUMLOHNJY-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-1-methyl-3-(trifluoromethyl)-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 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole (CID 59539753) is 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is Cn1nc(C(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is BALQDBUMLOHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-7(2,3)6-12-5(8(9,10)11)13-14(6)4/h1-4H3.
What are the key properties of 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole?
5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 59539753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).