3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

C6H8F3N3 — CID 89185710

IUPAC3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nnc(CC(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3/c1-4-10-11-5(12(4)2)3-6(7,8)9/h3H2,1-2H3
InChIKeyOHUVAUDEKOUMJH-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.23
Rot. Bonds1

About 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 89185710) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID89185710
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC Name3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nnc(CC(F)(F)F)n1C
InChIInChI=1S/C6H8F3N3/c1-4-10-11-5(12(4)2)3-6(7,8)9/h3H2,1-2H3
InChIKeyOHUVAUDEKOUMJH-UHFFFAOYSA-N
XLogP1.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 89185710) is 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nnc(CC(F)(F)F)n1C.
What is the InChIKey of 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is OHUVAUDEKOUMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-4-10-11-5(12(4)2)3-6(7,8)9/h3H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 179.15 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 89185710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).