(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C19H14F3N3O2S2 — CID 25356656

IUPAC(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S2/c20-12-3-1-11(2-4-12)16-23-24-19(29-15-9-10-27-17(15)26)25(16)13-5-7-14(8-6-13)28-18(21)22/h1-8,15,18H,9-10H2/t15-/m1/s1
InChIKeyAWLIMMBMGZQEEY-OAHLLOKOSA-N
MW437.47 g/mol
LogP4.80
Rot. Bonds6

About (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 25356656) has the molecular formula C19H14F3N3O2S2 and a molecular weight of 437.47 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID25356656
Molecular FormulaC19H14F3N3O2S2
Molecular Weight437.47 g/mol
Exact Mass437.05
IUPAC Name(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S2/c20-12-3-1-11(2-4-12)16-23-24-19(29-15-9-10-27-17(15)26)25(16)13-5-7-14(8-6-13)28-18(21)22/h1-8,15,18H,9-10H2/t15-/m1/s1
InChIKeyAWLIMMBMGZQEEY-OAHLLOKOSA-N
XLogP4.80
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337465
(3S)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337466
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 136919145
(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556059

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 25356656) is (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(-c2ccc(F)cc2)n1-c1ccc(SC(F)F)cc1.
What is the InChIKey of (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is AWLIMMBMGZQEEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H14F3N3O2S2/c20-12-3-1-11(2-4-12)16-23-24-19(29-15-9-10-27-17(15)26)25(16)13-5-7-14(8-6-13)28-18(21)22/h1-8,15,18H,9-10H2/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 437.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 25356656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).