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

C17H23N3O2S2 — CID 52515594

IUPAC(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C)c(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1
InChIInChI=1S/C17H23N3O2S2/c1-12-4-5-13(2)15(8-12)10-23-17-19-18-16(20(17)3)9-14-6-7-24(21,22)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1
InChIKeyLKOQRSJJZZGZAW-AWEZNQCLSA-N
MW365.52 g/mol
LogP2.70
Rot. Bonds5

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

(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 52515594) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID52515594
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1ccc(C)c(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1
InChIInChI=1S/C17H23N3O2S2/c1-12-4-5-13(2)15(8-12)10-23-17-19-18-16(20(17)3)9-14-6-7-24(21,22)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1
InChIKeyLKOQRSJJZZGZAW-AWEZNQCLSA-N
XLogP2.70
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-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
(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
(3R)-3-[[4-methyl-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 9379758
(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-[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
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
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46627366
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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 52515594) is (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cc1ccc(C)c(CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)n2C)c1.
What is the InChIKey of (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is LKOQRSJJZZGZAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-12-4-5-13(2)15(8-12)10-23-17-19-18-16(20(17)3)9-14-6-7-24(21,22)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 365.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 52515594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).