(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

C20H18ClN3O2S — CID 9399379

IUPAC(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H18ClN3O2S/c1-13-11-17(19(25)26-13)27-20-23-22-18(15-7-9-16(21)10-8-15)24(20)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyQBQXTOWSYHLWGX-DYVFJYSZSA-N
MW399.90 g/mol
LogP4.44
Rot. Bonds5

About (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 9399379) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID9399379
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H18ClN3O2S/c1-13-11-17(19(25)26-13)27-20-23-22-18(15-7-9-16(21)10-8-15)24(20)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyQBQXTOWSYHLWGX-DYVFJYSZSA-N
XLogP4.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40987767
(3R,5R)-3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399365
(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 41036990
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
CID 40720178
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
(2S)-2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7988298
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 4793848
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 9399379) is (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is QBQXTOWSYHLWGX-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-13-11-17(19(25)26-13)27-20-23-22-18(15-7-9-16(21)10-8-15)24(20)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1.
What are the key properties of (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 399.90 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 9399379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).