ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

C23H25FN4O2S — CID 4118106

IUPACethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H25FN4O2S/c1-2-30-22(29)18-12-14-26(15-13-18)16-27-23(31)28(20-6-4-3-5-7-20)21(25-27)17-8-10-19(24)11-9-17/h3-11,18H,2,12-16H2,1H3
InChIKeySAOQIVWINWIBSB-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 4118106) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID4118106
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Nameethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C23H25FN4O2S/c1-2-30-22(29)18-12-14-26(15-13-18)16-27-23(31)28(20-6-4-3-5-7-20)21(25-27)17-8-10-19(24)11-9-17/h3-11,18H,2,12-16H2,1H3
InChIKeySAOQIVWINWIBSB-UHFFFAOYSA-N
XLogP4.44
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-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 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 135558556
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25353090
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
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 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 26937105
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 71596865

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (CID 4118106) is ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(-c3ccc(F)cc3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is SAOQIVWINWIBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-2-30-22(29)18-12-14-26(15-13-18)16-27-23(31)28(20-6-4-3-5-7-20)21(25-27)17-8-10-19(24)11-9-17/h3-11,18H,2,12-16H2,1H3.
What are the key properties of ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 4118106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).