methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate

C16H21N4O3S+ — CID 11938118

IUPACmethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C16H20N4O3S/c1-18-14(11-6-4-3-5-7-11)17-20(16(18)24)10-19-9-12(21)8-13(19)15(22)23-2/h3-7,12-13,21H,8-10H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyIWFXFLWQYHZBEA-STQMWFEESA-O
MW349.44 g/mol
LogP-0.23
Rot. Bonds4

About methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate

methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 11938118) has the molecular formula C16H21N4O3S+ and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
PubChem CID11938118
Molecular FormulaC16H21N4O3S+
Molecular Weight349.44 g/mol
Exact Mass349.13
IUPAC Namemethyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C16H20N4O3S/c1-18-14(11-6-4-3-5-7-11)17-20(16(18)24)10-19-9-12(21)8-13(19)15(22)23-2/h3-7,12-13,21H,8-10H2,1-2H3/p+1/t12-,13-/m0/s1
InChIKeyIWFXFLWQYHZBEA-STQMWFEESA-O
XLogP-0.23
TPSA73.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate?
The IUPAC name of 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) is methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cn1nc(-c2ccccc2)n(C)c1=S.
What is the InChIKey of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate?
The InChIKey is IWFXFLWQYHZBEA-STQMWFEESA-O. The full InChI is InChI=1S/C16H20N4O3S/c1-18-14(11-6-4-3-5-7-11)17-20(16(18)24)10-19-9-12(21)8-13(19)15(22)23-2/h3-7,12-13,21H,8-10H2,1-2H3/p+1/t12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate?
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 349.44 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11938118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).