methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

C17H23N4O3S2+ — CID 9233609

IUPACmethyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3OC)n(C)c2=S)CCS1
InChIInChI=1S/C17H22N4O3S2/c1-19-15(12-6-4-5-7-13(12)23-2)18-21(17(19)25)11-20-8-9-26-14(10-20)16(22)24-3/h4-7,14H,8-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyNRJSFFIAQLYYPL-CQSZACIVSA-O
MW395.53 g/mol
LogP0.76
Rot. Bonds5

About methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233609) has the molecular formula C17H23N4O3S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233609
Molecular FormulaC17H23N4O3S2+
Molecular Weight395.53 g/mol
Exact Mass395.12
IUPAC Namemethyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3OC)n(C)c2=S)CCS1
InChIInChI=1S/C17H22N4O3S2/c1-19-15(12-6-4-5-7-13(12)23-2)18-21(17(19)25)11-20-8-9-26-14(10-20)16(22)24-3/h4-7,14H,8-11H2,1-3H3/p+1/t14-/m1/s1
InChIKeyNRJSFFIAQLYYPL-CQSZACIVSA-O
XLogP0.76
TPSA62.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233609) is methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3OC)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is NRJSFFIAQLYYPL-CQSZACIVSA-O. The full InChI is InChI=1S/C17H22N4O3S2/c1-19-15(12-6-4-5-7-13(12)23-2)18-21(17(19)25)11-20-8-9-26-14(10-20)16(22)24-3/h4-7,14H,8-11H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).