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

C17H23N4O3S2+ — CID 9233637

IUPACmethyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)CCS1
InChIInChI=1S/C17H22N4O3S2/c1-19-15(12-4-6-13(23-2)7-5-12)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
InChIKeyMLTCYQJRFBEHAM-CQSZACIVSA-O
MW395.53 g/mol
LogP0.76
Rot. Bonds5

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

methyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233637) has the molecular formula C17H23N4O3S2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is methyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233637
Molecular FormulaC17H23N4O3S2+
Molecular Weight395.53 g/mol
Exact Mass395.12
IUPAC Namemethyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccc(OC)cc3)n(C)c2=S)CCS1
InChIInChI=1S/C17H22N4O3S2/c1-19-15(12-4-6-13(23-2)7-5-12)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
InChIKeyMLTCYQJRFBEHAM-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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Related Compounds

methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233220
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233183
methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233149
2-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 4183310
methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233271
1-[4-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 27077058
methyl (2S)-4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233451
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938118
tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
CID 55860335
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9322950

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[3-(4-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-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233637) is methyl (2R)-4-[[3-(4-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-(4-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-(4-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(-c3ccc(OC)cc3)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is MLTCYQJRFBEHAM-CQSZACIVSA-O. The full InChI is InChI=1S/C17H22N4O3S2/c1-19-15(12-4-6-13(23-2)7-5-12)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-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[[3-(4-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-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).