ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate

C12H21N4O2S+ — CID 2374778

IUPACethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cn2ncn(C)c2=S)C1
InChIInChI=1S/C12H20N4O2S/c1-3-18-11(17)10-5-4-6-15(7-10)9-16-12(19)14(2)8-13-16/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyAHJNGYOBSUEKAE-JTQLQIEISA-O
MW285.39 g/mol
LogP-0.23
Rot. Bonds4

About ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 2374778) has the molecular formula C12H21N4O2S+ and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID2374778
Molecular FormulaC12H21N4O2S+
Molecular Weight285.39 g/mol
Exact Mass285.14
IUPAC Nameethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cn2ncn(C)c2=S)C1
InChIInChI=1S/C12H20N4O2S/c1-3-18-11(17)10-5-4-6-15(7-10)9-16-12(19)14(2)8-13-16/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyAHJNGYOBSUEKAE-JTQLQIEISA-O
XLogP-0.23
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidin-1-ium-3-carboxylate
CID 9169683
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9193743
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8531837
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl (3R)-1-[[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]methyl]piperidin-1-ium-3-carboxylate
CID 9193715
ethyl (3S)-1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532692
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate (CID 2374778) is ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cn2ncn(C)c2=S)C1.
What is the InChIKey of ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is AHJNGYOBSUEKAE-JTQLQIEISA-O. The full InChI is InChI=1S/C12H20N4O2S/c1-3-18-11(17)10-5-4-6-15(7-10)9-16-12(19)14(2)8-13-16/h8,10H,3-7,9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 285.39 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 2374778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).