3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

C9H14F3N3 — CID 162586489

IUPAC3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(C)c1nnc(CC(F)(F)F)n1C
InChIInChI=1S/C9H14F3N3/c1-4-6(2)8-14-13-7(15(8)3)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyBZHKOYZTTSQLBK-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.43
Rot. Bonds3

About 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 162586489) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID162586489
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(C)c1nnc(CC(F)(F)F)n1C
InChIInChI=1S/C9H14F3N3/c1-4-6(2)8-14-13-7(15(8)3)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyBZHKOYZTTSQLBK-UHFFFAOYSA-N
XLogP2.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-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

Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
3,4-Dimethyl-5-propan-2-yl-1,2,4-triazole
CID 20597165
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
5-Tert-butyl-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 59539753
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-1,2,4-triazole
CID 59585176

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 162586489) is 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is CCC(C)c1nnc(CC(F)(F)F)n1C.
What is the InChIKey of 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is BZHKOYZTTSQLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-4-6(2)8-14-13-7(15(8)3)5-9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 162586489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).