4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole

C5H6F3N3 — CID 89185698

IUPAC4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1cnnc1CC(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-11-3-9-10-4(11)2-5(6,7)8/h3H,2H2,1H3
InChIKeyDSZYFHYERQIEAF-UHFFFAOYSA-N
MW165.12 g/mol
LogP0.92
Rot. Bonds1

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

4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 89185698) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID89185698
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1cnnc1CC(F)(F)F
InChIInChI=1S/C5H6F3N3/c1-11-3-9-10-4(11)2-5(6,7)8/h3H,2H2,1H3
InChIKeyDSZYFHYERQIEAF-UHFFFAOYSA-N
XLogP0.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 89185698) is 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cn1cnnc1CC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is DSZYFHYERQIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-11-3-9-10-4(11)2-5(6,7)8/h3H,2H2,1H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole?
4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 89185698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).