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

C9H14F3N3 — CID 126712929

IUPAC5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(C)c1nc(C)nn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-4-6(2)8-13-7(3)14-15(8)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyJMWFWVLJKMYVMO-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.66
Rot. Bonds3

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

5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 126712929) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID126712929
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCCC(C)c1nc(C)nn1CC(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-4-6(2)8-13-7(3)14-15(8)5-9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyJMWFWVLJKMYVMO-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butan-2-yl-3-methyl-1-(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

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 126712929) is 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CCC(C)c1nc(C)nn1CC(F)(F)F.
What is the InChIKey of 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is JMWFWVLJKMYVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-4-6(2)8-13-7(3)14-15(8)5-9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 221.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 126712929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).