3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

C27H34FN5S — CID 142573420

About 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573420) has the molecular formula C27H34FN5S and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 142573420
• Molecular Formula: C27H34FN5S
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.25
• IUPAC Name: 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• SMILES: Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1
• InChI: InChI=1S/C27H34FN5S/c1-31-25(22-8-3-2-4-9-22)29-30-26(31)34-21-7-16-32-17-12-27(13-18-32)14-19-33(20-15-27)24-11-6-5-10-23(24)28/h2-6,8-11H,7,12-21H2,1H3
• InChIKey: QRTAKQZSFPJWGE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 37.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 142573420) is 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The canonical SMILES for 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2F)CC3)nnc1-c1ccccc1.

What is the InChIKey of 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The InChIKey is QRTAKQZSFPJWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5S/c1-31-25(22-8-3-2-4-9-22)29-30-26(31)34-21-7-16-32-17-12-27(13-18-32)14-19-33(20-15-27)24-11-6-5-10-23(24)28/h2-6,8-11H,7,12-21H2,1H3.

What are the key properties of 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 479.67 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).