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

C20H17Cl2N3O2S — CID 40987767

IUPAC(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-9-17(19(26)27-12)28-20-24-23-18(15-8-7-14(21)10-16(15)22)25(20)11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11H2,1H3/t12-,17+/m0/s1
InChIKeyLBNNTEYWLDZNQJ-YVEFUNNKSA-N
MW434.35 g/mol
LogP5.10
Rot. Bonds5

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

(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40987767) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40987767
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)C(=O)O1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-9-17(19(26)27-12)28-20-24-23-18(15-8-7-14(21)10-16(15)22)25(20)11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11H2,1H3/t12-,17+/m0/s1
InChIKeyLBNNTEYWLDZNQJ-YVEFUNNKSA-N
XLogP5.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
(3R,5R)-3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399365
4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4883730
(2R)-2-[[5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2621496
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4856967
(3S,5R)-3-[1-benzyl-5-(4-fluorophenyl)imidazol-2-yl]sulfanyl-5-methyloxolan-2-one
CID 40720178
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
(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 (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 40987767) is (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is C[C@H]1C[C@@H](Sc2nnc(-c3ccc(Cl)cc3Cl)n2Cc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is LBNNTEYWLDZNQJ-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-12-9-17(19(26)27-12)28-20-24-23-18(15-8-7-14(21)10-16(15)22)25(20)11-13-5-3-2-4-6-13/h2-8,10,12,17H,9,11H2,1H3/t12-,17+/m0/s1.
What are the key properties of (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 434.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40987767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).