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

C16H21N3O3S2 — CID 51237315

IUPAC3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1cccc(OCCSc2nnc(C3CCS(=O)(=O)C3)n2C)c1
InChIInChI=1S/C16H21N3O3S2/c1-12-4-3-5-14(10-12)22-7-8-23-16-18-17-15(19(16)2)13-6-9-24(20,21)11-13/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyLYLFRAZQKLHGHW-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.20
Rot. Bonds6

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

3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (PubChem CID 51237315) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
PubChem CID51237315
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
SMILESCc1cccc(OCCSc2nnc(C3CCS(=O)(=O)C3)n2C)c1
InChIInChI=1S/C16H21N3O3S2/c1-12-4-3-5-14(10-12)22-7-8-23-16-18-17-15(19(16)2)13-6-9-24(20,21)11-13/h3-5,10,13H,6-9,11H2,1-2H3
InChIKeyLYLFRAZQKLHGHW-UHFFFAOYSA-N
XLogP2.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17473541
3-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
3-[3-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 31040173
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
CID 39972938
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154909145
3-cyclohexyl-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 21373808
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17469740
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide (CID 51237315) is 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is Cc1cccc(OCCSc2nnc(C3CCS(=O)(=O)C3)n2C)c1.
What is the InChIKey of 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
The InChIKey is LYLFRAZQKLHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-12-4-3-5-14(10-12)22-7-8-23-16-18-17-15(19(16)2)13-6-9-24(20,21)11-13/h3-5,10,13H,6-9,11H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide?
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide has a molecular weight of 367.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 51237315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).