(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one

C20H17F2N3O3S — CID 124851666

IUPAC(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
SMILESCOc1ccc(-c2nnc(SC[C@H]3CC(F)(F)C(=O)O3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17F2N3O3S/c1-27-15-9-7-13(8-10-15)17-23-24-19(25(17)14-5-3-2-4-6-14)29-12-16-11-20(21,22)18(26)28-16/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeySRRYORCMQQZCOQ-MRXNPFEDSA-N
MW417.44 g/mol
LogP3.99
Rot. Bonds6

About (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one

(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one (PubChem CID 124851666) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
PubChem CID124851666
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
SMILESCOc1ccc(-c2nnc(SC[C@H]3CC(F)(F)C(=O)O3)n2-c2ccccc2)cc1
InChIInChI=1S/C20H17F2N3O3S/c1-27-15-9-7-13(8-10-15)17-23-24-19(25(17)14-5-3-2-4-6-14)29-12-16-11-20(21,22)18(26)28-16/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeySRRYORCMQQZCOQ-MRXNPFEDSA-N
XLogP3.99
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
N-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568937
4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042704
N-(furan-2-ylmethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1042089
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2085668

Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The IUPAC name of (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one (CID 124851666) is (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one.
What is the SMILES notation for (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The canonical SMILES for (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one is COc1ccc(-c2nnc(SC[C@H]3CC(F)(F)C(=O)O3)n2-c2ccccc2)cc1.
What is the InChIKey of (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
The InChIKey is SRRYORCMQQZCOQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-27-15-9-7-13(8-10-15)17-23-24-19(25(17)14-5-3-2-4-6-14)29-12-16-11-20(21,22)18(26)28-16/h2-10,16H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one?
(5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one has a molecular weight of 417.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-difluoro-5-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one is sourced from PubChem (CID 124851666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).