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

C18H26N5O3S+ — CID 4228887

IUPACethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cn2nc(COc3ccccc3)n(C)c2=S)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3/p+1
InChIKeyJARVENCPUGHMGA-UHFFFAOYSA-O
MW392.51 g/mol
LogP0.84
Rot. Bonds6

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

ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate (PubChem CID 4228887) has the molecular formula C18H26N5O3S+ and a molecular weight of 392.51 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate
PubChem CID4228887
Molecular FormulaC18H26N5O3S+
Molecular Weight392.51 g/mol
Exact Mass392.18
IUPAC Nameethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](Cn2nc(COc3ccccc3)n(C)c2=S)CC1
InChIInChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3/p+1
InChIKeyJARVENCPUGHMGA-UHFFFAOYSA-O
XLogP0.84
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1043111
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
N-(4-ethylphenyl)-2-[4-(4-ethylphenyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetamide
CID 4751529
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 4-[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 4656849
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate (CID 4228887) is ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](Cn2nc(COc3ccccc3)n(C)c2=S)CC1.
What is the InChIKey of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate?
The InChIKey is JARVENCPUGHMGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3/p+1.
What are the key properties of ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 4228887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).