(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol

C18H25N3O5S2 — CID 39972938

IUPAC(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OC[C@H](O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C18H25N3O5S2/c1-3-25-15-4-6-16(7-5-15)26-10-14(22)11-27-18-20-19-17(21(18)2)13-8-9-28(23,24)12-13/h4-7,13-14,22H,3,8-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyUZEHGMNLJJAIRN-KBPBESRZSA-N
MW427.55 g/mol
LogP1.65
Rot. Bonds9

About (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol

(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 39972938) has the molecular formula C18H25N3O5S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID39972938
Molecular FormulaC18H25N3O5S2
Molecular Weight427.55 g/mol
Exact Mass427.12
IUPAC Name(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OC[C@H](O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C18H25N3O5S2/c1-3-25-15-4-6-16(7-5-15)26-10-14(22)11-27-18-20-19-17(21(18)2)13-8-9-28(23,24)12-13/h4-7,13-14,22H,3,8-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyUZEHGMNLJJAIRN-KBPBESRZSA-N
XLogP1.65
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17473541
(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9389995
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
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 51237315
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 46407024
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46672958
1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
3-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 17469740
1-(3,4-dimethylphenyl)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41048448
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of (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) is (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol is CCOc1ccc(OC[C@H](O)CSc2nnc([C@H]3CCS(=O)(=O)C3)n2C)cc1.
What is the InChIKey of (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is UZEHGMNLJJAIRN-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O5S2/c1-3-25-15-4-6-16(7-5-15)26-10-14(22)11-27-18-20-19-17(21(18)2)13-8-9-28(23,24)12-13/h4-7,13-14,22H,3,8-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol?
(2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 427.55 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 39972938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).