(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C18H13Cl2N3O2S — CID 2088382

IUPAC(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2S/c19-12-3-1-11(2-4-12)16-21-22-18(26-15-9-10-25-17(15)24)23(16)14-7-5-13(20)6-8-14/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyQZAZQYASVLZKJQ-OAHLLOKOSA-N
MW406.29 g/mol
LogP4.65
Rot. Bonds4

About (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2088382) has the molecular formula C18H13Cl2N3O2S and a molecular weight of 406.29 g/mol. Its IUPAC name is (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2088382
Molecular FormulaC18H13Cl2N3O2S
Molecular Weight406.29 g/mol
Exact Mass405.01
IUPAC Name(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2S/c19-12-3-1-11(2-4-12)16-21-22-18(26-15-9-10-25-17(15)24)23(16)14-7-5-13(20)6-8-14/h1-8,15H,9-10H2/t15-/m1/s1
InChIKeyQZAZQYASVLZKJQ-OAHLLOKOSA-N
XLogP4.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
(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-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25356656
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
3-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 17448535
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3S)-3-[[4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25393300
(3S)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337466
(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337465
(2R)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2096755

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2088382) is (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is QZAZQYASVLZKJQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2S/c19-12-3-1-11(2-4-12)16-21-22-18(26-15-9-10-25-17(15)24)23(16)14-7-5-13(20)6-8-14/h1-8,15H,9-10H2/t15-/m1/s1.
What are the key properties of (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 406.29 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2088382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).