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

C18H24N4O2S — CID 7911158

IUPACethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(-c3ccc(C)cc3)nc2=S)CC1
InChIInChI=1S/C18H24N4O2S/c1-3-24-17(23)15-8-10-21(11-9-15)12-22-18(25)19-16(20-22)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,20,25)
InChIKeyUCIRQENSVKJTTK-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.15
Rot. Bonds5

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

ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 7911158) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate
PubChem CID7911158
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Nameethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2[nH]c(-c3ccc(C)cc3)nc2=S)CC1
InChIInChI=1S/C18H24N4O2S/c1-3-24-17(23)15-8-10-21(11-9-15)12-22-18(25)19-16(20-22)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,20,25)
InChIKeyUCIRQENSVKJTTK-UHFFFAOYSA-N
XLogP3.15
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate (CID 7911158) is ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2[nH]c(-c3ccc(C)cc3)nc2=S)CC1.
What is the InChIKey of ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UCIRQENSVKJTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-24-17(23)15-8-10-21(11-9-15)12-22-18(25)19-16(20-22)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,20,25).
What are the key properties of ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 7911158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).