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

C8H12F3N3 — CID 151854031

IUPAC3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C)n1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-3-4-5-7-13-12-6(2)14(7)8(9,10)11/h3-5H2,1-2H3
InChIKeySJHKYIFNINGBCZ-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.41
Rot. Bonds3

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

3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 151854031) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID151854031
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C)n1C(F)(F)F
InChIInChI=1S/C8H12F3N3/c1-3-4-5-7-13-12-6(2)14(7)8(9,10)11/h3-5H2,1-2H3
InChIKeySJHKYIFNINGBCZ-UHFFFAOYSA-N
XLogP2.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butyl-5-methyl-4-(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

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-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole (CID 151854031) is 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole is CCCCc1nnc(C)n1C(F)(F)F.
What is the InChIKey of 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is SJHKYIFNINGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-3-4-5-7-13-12-6(2)14(7)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole?
3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methyl-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 151854031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).