3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

C16H21N3O4S2 — CID 102565705

IUPAC3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O4S2/c1-3-19-15(10-23-13-6-4-12(22-2)5-7-13)17-18-16(19)24-14-8-9-25(20,21)11-14/h4-7,14H,3,8-11H2,1-2H3
InChIKeyWRWJERXWGBWVIZ-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.16
Rot. Bonds7

About 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide

3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (PubChem CID 102565705) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
PubChem CID102565705
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O4S2/c1-3-19-15(10-23-13-6-4-12(22-2)5-7-13)17-18-16(19)24-14-8-9-25(20,21)11-14/h4-7,14H,3,8-11H2,1-2H3
InChIKeyWRWJERXWGBWVIZ-UHFFFAOYSA-N
XLogP2.16
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

3-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide
CID 102565696
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 126345515
N-[[5-(1,1-dioxothiolan-3-yl)sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 102566231
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
4-ethyl-3-ethylsulfanyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 862949
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633334
N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633384
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazole
CID 19633387
3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide
CID 5128091
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633368

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide (CID 102565705) is 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is CCn1c(COc2ccc(OC)cc2)nnc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
The InChIKey is WRWJERXWGBWVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-3-19-15(10-23-13-6-4-12(22-2)5-7-13)17-18-16(19)24-14-8-9-25(20,21)11-14/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide?
3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide has a molecular weight of 383.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 102565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).