3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole

C15H16BrF2N3OS — CID 163626786

IUPAC3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole
SMILESCC(c1nc(Br)nn1-c1ccc(OC(C)(F)F)cc1)C1CSC1
InChIInChI=1S/C15H16BrF2N3OS/c1-9(10-7-23-8-10)13-19-14(16)20-21(13)11-3-5-12(6-4-11)22-15(2,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyHSRWFRZPXDMZRO-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.49
Rot. Bonds5

About 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole

3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole (PubChem CID 163626786) has the molecular formula C15H16BrF2N3OS and a molecular weight of 404.28 g/mol. Its IUPAC name is 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole
PubChem CID163626786
Molecular FormulaC15H16BrF2N3OS
Molecular Weight404.28 g/mol
Exact Mass403.02
IUPAC Name3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole
SMILESCC(c1nc(Br)nn1-c1ccc(OC(C)(F)F)cc1)C1CSC1
InChIInChI=1S/C15H16BrF2N3OS/c1-9(10-7-23-8-10)13-19-14(16)20-21(13)11-3-5-12(6-4-11)22-15(2,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyHSRWFRZPXDMZRO-UHFFFAOYSA-N
XLogP4.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-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 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole (CID 163626786) is 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole is CC(c1nc(Br)nn1-c1ccc(OC(C)(F)F)cc1)C1CSC1.
What is the InChIKey of 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole?
The InChIKey is HSRWFRZPXDMZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2N3OS/c1-9(10-7-23-8-10)13-19-14(16)20-21(13)11-3-5-12(6-4-11)22-15(2,17)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole?
3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole has a molecular weight of 404.28 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(1,1-difluoroethoxy)phenyl]-5-[1-(thietan-3-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 163626786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).