(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C17H23N3O4S — CID 97435553

IUPAC(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCOCCc1nc(C[C@H]2CCS(=O)(=O)C2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C17H23N3O4S/c1-23-9-7-16-18-17(11-13-8-10-25(21,22)12-13)20(19-16)14-3-5-15(24-2)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyILSLIACUBRVWCV-CYBMUJFWSA-N
MW365.46 g/mol
LogP1.44
Rot. Bonds7

About (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 97435553) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID97435553
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCOCCc1nc(C[C@H]2CCS(=O)(=O)C2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C17H23N3O4S/c1-23-9-7-16-18-17(11-13-8-10-25(21,22)12-13)20(19-16)14-3-5-15(24-2)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyILSLIACUBRVWCV-CYBMUJFWSA-N
XLogP1.44
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46991773
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639
3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 72866837
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-5-[2-[(2R)-oxolan-2-yl]ethyl]-1,2,4-triazole
CID 166354898
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 105095465
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
3-[[5-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 78677976
1-cyclohexyl-3-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazole
CID 167810339
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
1-ethyl-4-[[5-(methoxymethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine
CID 131909014
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
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2999358

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 97435553) is (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is COCCc1nc(C[C@H]2CCS(=O)(=O)C2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is ILSLIACUBRVWCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-23-9-7-16-18-17(11-13-8-10-25(21,22)12-13)20(19-16)14-3-5-15(24-2)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 365.46 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 97435553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).