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

C16H21N3O2S2 — CID 51237041

IUPAC3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1ccc(CSc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C16H21N3O2S2/c1-12-3-5-13(6-4-12)10-22-16-18-17-15(19(16)2)9-14-7-8-23(20,21)11-14/h3-6,14H,7-11H2,1-2H3
InChIKeySWXQCRVBKLCITH-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.39
Rot. Bonds5

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

3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 51237041) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID51237041
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1ccc(CSc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C16H21N3O2S2/c1-12-3-5-13(6-4-12)10-22-16-18-17-15(19(16)2)9-14-7-8-23(20,21)11-14/h3-6,14H,7-11H2,1-2H3
InChIKeySWXQCRVBKLCITH-UHFFFAOYSA-N
XLogP2.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515594
(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
1-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 9379706
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylethanamine
CID 9379709
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
(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
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
2-[2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 45354265
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379717
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9379718

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 51237041) is 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cc1ccc(CSc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1.
What is the InChIKey of 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is SWXQCRVBKLCITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-12-3-5-13(6-4-12)10-22-16-18-17-15(19(16)2)9-14-7-8-23(20,21)11-14/h3-6,14H,7-11H2,1-2H3.
What are the key properties of 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 351.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 51237041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).