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

C20H23N5O3S — CID 1249849

IUPACethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyADINRCAMMCYSSQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.39
Rot. Bonds5

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

ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 1249849) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
PubChem CID1249849
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3
InChIKeyADINRCAMMCYSSQ-UHFFFAOYSA-N
XLogP3.39
TPSA68.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25353567
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1043111
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 24563540
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
CID 55860180
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7409566
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2425516
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 34508231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate (CID 1249849) is ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2nc(-c3ccco3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ADINRCAMMCYSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-27-20(26)23-12-10-22(11-13-23)15-24-19(29)25(16-7-4-3-5-8-16)18(21-24)17-9-6-14-28-17/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 1249849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).