3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C20H25N5O6S2 — CID 16567303

IUPAC3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCOc1cc(-c2nnc(CSc3nnc(CC4CCS(=O)(=O)C4)n3C)o2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O6S2/c1-25-16(7-12-5-6-33(26,27)11-12)21-24-20(25)32-10-17-22-23-19(31-17)13-8-14(28-2)18(30-4)15(9-13)29-3/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyVOXNXWLACFGFMW-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.16
Rot. Bonds9

About 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 16567303) has the molecular formula C20H25N5O6S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID16567303
Molecular FormulaC20H25N5O6S2
Molecular Weight495.58 g/mol
Exact Mass495.12
IUPAC Name3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCOc1cc(-c2nnc(CSc3nnc(CC4CCS(=O)(=O)C4)n3C)o2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O6S2/c1-25-16(7-12-5-6-33(26,27)11-12)21-24-20(25)32-10-17-22-23-19(31-17)13-8-14(28-2)18(30-4)15(9-13)29-3/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyVOXNXWLACFGFMW-UHFFFAOYSA-N
XLogP2.16
TPSA131.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 51237041
(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515594
2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7364402
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
(3S)-3-[[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379777
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
[(3S)-1,1-dioxothiolan-3-yl] 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 26829120
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
(2S)-3-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9379807
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 41167405

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 16567303) is 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is COc1cc(-c2nnc(CSc3nnc(CC4CCS(=O)(=O)C4)n3C)o2)cc(OC)c1OC.
What is the InChIKey of 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is VOXNXWLACFGFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S2/c1-25-16(7-12-5-6-33(26,27)11-12)21-24-20(25)32-10-17-22-23-19(31-17)13-8-14(28-2)18(30-4)15(9-13)29-3/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 495.58 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 16567303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).