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

C22H26N5O2S+ — CID 7150400

IUPACethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)C1
InChIInChI=1S/C22H25N5O2S/c1-2-29-21(28)18-7-6-14-25(15-18)16-26-22(30)27(19-8-4-3-5-9-19)20(24-26)17-10-12-23-13-11-17/h3-5,8-13,18H,2,6-7,14-16H2,1H3/p+1/t18-/m0/s1
InChIKeyGFTONKNURPNQMJ-SFHVURJKSA-O
MW424.55 g/mol
LogP2.28
Rot. Bonds6

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

ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 7150400) has the molecular formula C22H26N5O2S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID7150400
Molecular FormulaC22H26N5O2S+
Molecular Weight424.55 g/mol
Exact Mass424.18
IUPAC Nameethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)C1
InChIInChI=1S/C22H25N5O2S/c1-2-29-21(28)18-7-6-14-25(15-18)16-26-22(30)27(19-8-4-3-5-9-19)20(24-26)17-10-12-23-13-11-17/h3-5,8-13,18H,2,6-7,14-16H2,1H3/p+1/t18-/m0/s1
InChIKeyGFTONKNURPNQMJ-SFHVURJKSA-O
XLogP2.28
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9242969
ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2374778
4-(4-chlorophenyl)-2-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911066
4-(4-chlorophenyl)-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 7911064
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of 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) is ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)C1.
What is the InChIKey of ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is GFTONKNURPNQMJ-SFHVURJKSA-O. The full InChI is InChI=1S/C22H25N5O2S/c1-2-29-21(28)18-7-6-14-25(15-18)16-26-22(30)27(19-8-4-3-5-9-19)20(24-26)17-10-12-23-13-11-17/h3-5,8-13,18H,2,6-7,14-16H2,1H3/p+1/t18-/m0/s1.
What are the key properties of ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 7150400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).