(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one

C16H12F8N4OS — CID 91819611

IUPAC(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(C[C@@H](S)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C16H12F8N4OS/c17-14(18)5-27(6-14)11(29)4-12(30)28-7-25-13(26-28)8-1-9(15(19,20)21)3-10(2-8)16(22,23)24/h1-3,7,12,30H,4-6H2/t12-/m1/s1
InChIKeyNVBZAWWAVGQFKY-GFCCVEGCSA-N
MW460.35 g/mol
LogP4.28
Rot. Bonds4

About (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one

(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 91819611) has the molecular formula C16H12F8N4OS and a molecular weight of 460.35 g/mol. Its IUPAC name is (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID91819611
Molecular FormulaC16H12F8N4OS
Molecular Weight460.35 g/mol
Exact Mass460.06
IUPAC Name(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one
SMILESO=C(C[C@@H](S)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
InChIInChI=1S/C16H12F8N4OS/c17-14(18)5-27(6-14)11(29)4-12(30)28-7-25-13(26-28)8-1-9(15(19,20)21)3-10(2-8)16(22,23)24/h1-3,7,12,30H,4-6H2/t12-/m1/s1
InChIKeyNVBZAWWAVGQFKY-GFCCVEGCSA-N
XLogP4.28
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one (CID 91819611) is (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one is O=C(C[C@@H](S)n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1.
What is the InChIKey of (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is NVBZAWWAVGQFKY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H12F8N4OS/c17-14(18)5-27(6-14)11(29)4-12(30)28-7-25-13(26-28)8-1-9(15(19,20)21)3-10(2-8)16(22,23)24/h1-3,7,12,30H,4-6H2/t12-/m1/s1.
What are the key properties of (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one?
(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 460.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 91819611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).