6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

C17H17F5N4 — CID 167968677

IUPAC6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)Cn1nc(-c2ccccc2)nc1C1C2CN(CC(F)(F)F)CC21
InChIInChI=1S/C17H17F5N4/c18-13(19)8-26-16(23-15(24-26)10-4-2-1-3-5-10)14-11-6-25(7-12(11)14)9-17(20,21)22/h1-5,11-14H,6-9H2
InChIKeyIIYHOLOKWRUZQY-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.42
Rot. Bonds5

About 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane

6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 167968677) has the molecular formula C17H17F5N4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID167968677
Molecular FormulaC17H17F5N4
Molecular Weight372.34 g/mol
Exact Mass372.14
IUPAC Name6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane
SMILESFC(F)Cn1nc(-c2ccccc2)nc1C1C2CN(CC(F)(F)F)CC21
InChIInChI=1S/C17H17F5N4/c18-13(19)8-26-16(23-15(24-26)10-4-2-1-3-5-10)14-11-6-25(7-12(11)14)9-17(20,21)22/h1-5,11-14H,6-9H2
InChIKeyIIYHOLOKWRUZQY-UHFFFAOYSA-N
XLogP3.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane 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 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane (CID 167968677) is 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is FC(F)Cn1nc(-c2ccccc2)nc1C1C2CN(CC(F)(F)F)CC21.
What is the InChIKey of 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is IIYHOLOKWRUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4/c18-13(19)8-26-16(23-15(24-26)10-4-2-1-3-5-10)14-11-6-25(7-12(11)14)9-17(20,21)22/h1-5,11-14H,6-9H2.
What are the key properties of 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane?
6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 372.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoroethyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).