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

C25H26ClN5O2S — CID 135558556

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

ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 135558556) has the molecular formula C25H26ClN5O2S and a molecular weight of 496.04 g/mol. Its IUPAC name is ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 135558556
• Molecular Formula: C25H26ClN5O2S
• Molecular Weight: 496.04 g/mol
• Exact Mass: 495.15
• IUPAC Name: ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)CC1
• InChI: InChI=1S/C25H26ClN5O2S/c1-2-33-24(32)17-11-13-29(14-12-17)16-30-25(34)31(19-9-7-18(26)8-10-19)23(28-30)21-15-27-22-6-4-3-5-20(21)22/h3-10,15,17,27H,2,11-14,16H2,1H3
• InChIKey: OHHUKDFAPKSCAX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 68.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (CID 135558556) is ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(-c3c[nH]c4ccccc34)n(-c3ccc(Cl)cc3)c2=S)CC1.

What is the InChIKey of ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?

The InChIKey is OHHUKDFAPKSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2S/c1-2-33-24(32)17-11-13-29(14-12-17)16-30-25(34)31(19-9-7-18(26)8-10-19)23(28-30)21-15-27-22-6-4-3-5-20(21)22/h3-10,15,17,27H,2,11-14,16H2,1H3.

What are the key properties of ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?

ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 496.04 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 135558556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).