methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate

C16H19FN4O2S2 — CID 9233221

IUPACmethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1
InChIInChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyGRIPYUCGEVUQLS-CYBMUJFWSA-N
MW382.49 g/mol
LogP2.31
Rot. Bonds4

About methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate (PubChem CID 9233221) has the molecular formula C16H19FN4O2S2 and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
PubChem CID9233221
Molecular FormulaC16H19FN4O2S2
Molecular Weight382.49 g/mol
Exact Mass382.09
IUPAC Namemethyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1
InChIInChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyGRIPYUCGEVUQLS-CYBMUJFWSA-N
XLogP2.31
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233214
methyl (2S)-4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233451
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,4S)-1-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938075
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
5-(2-fluorophenyl)-4-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 35946899
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
methyl (2S)-4-[[4-(4-butylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233030
methyl (2S,4R)-4-hydroxy-1-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidine-2-carboxylate
CID 11938157
5-(2-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55861362

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate (CID 9233221) is methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(Cn2nc(-c3ccccc3F)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate?
The InChIKey is GRIPYUCGEVUQLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19FN4O2S2/c1-19-14(11-5-3-4-6-12(11)17)18-21(16(19)24)10-20-7-8-25-13(9-20)15(22)23-2/h3-6,13H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).