4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine

C28H35ClN6OS — CID 75102176

About 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine (PubChem CID 75102176) has the molecular formula C28H35ClN6OS and a molecular weight of 539.15 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine.

Molecular Properties

• Compound Name: 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine
• PubChem CID: 75102176
• Molecular Formula: C28H35ClN6OS
• Molecular Weight: 539.15 g/mol
• Exact Mass: 538.23
• IUPAC Name: 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine
• SMILES: C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CC2CNNC2c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C28H35ClN6OS/c1-3-13-35-27(32-33-28(35)37-19-20-5-4-6-24(29)16-20)22-11-14-34(15-12-22)18-23-17-30-31-26(23)21-7-9-25(36-2)10-8-21/h3-10,16,22-23,26,30-31H,1,11-15,17-19H2,2H3
• InChIKey: GIALCPYNXPYHGB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.15
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine?

The IUPAC name of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine (CID 75102176) is 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine.

What is the SMILES notation for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine?

The canonical SMILES for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine is C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(CC2CNNC2c2ccc(OC)cc2)CC1.

What is the InChIKey of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine?

The InChIKey is GIALCPYNXPYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6OS/c1-3-13-35-27(32-33-28(35)37-19-20-5-4-6-24(29)16-20)22-11-14-34(15-12-22)18-23-17-30-31-26(23)21-7-9-25(36-2)10-8-21/h3-10,16,22-23,26,30-31H,1,11-15,17-19H2,2H3.

What are the key properties of 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine?

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine has a molecular weight of 539.15 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine is sourced from PubChem (CID 75102176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).