(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

C20H18ClN3O3S — CID 40718138

IUPAC(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(COc3ccccc3Cl)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C20H18ClN3O3S/c1-13-11-17(19(25)27-13)28-20-23-22-18(24(20)14-7-3-2-4-8-14)12-26-16-10-6-5-9-15(16)21/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyYSTBGXLNLMRCAK-DYVFJYSZSA-N
MW415.90 g/mol
LogP4.30
Rot. Bonds6

About (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40718138) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40718138
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(COc3ccccc3Cl)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C20H18ClN3O3S/c1-13-11-17(19(25)27-13)28-20-23-22-18(24(20)14-7-3-2-4-8-14)12-26-16-10-6-5-9-15(16)21/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1
InChIKeyYSTBGXLNLMRCAK-DYVFJYSZSA-N
XLogP4.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40967160
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41084708
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41169915
4-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16589267
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 78805132
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 41042328
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 40718138) is (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(COc3ccccc3Cl)n2-c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is YSTBGXLNLMRCAK-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-13-11-17(19(25)27-13)28-20-23-22-18(24(20)14-7-3-2-4-8-14)12-26-16-10-6-5-9-15(16)21/h2-10,13,17H,11-12H2,1H3/t13-,17+/m1/s1.
What are the key properties of (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 415.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40718138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).