5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione

C26H28N4O3S2 — CID 22032802

About 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 22032802) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione
• PubChem CID: 22032802
• Molecular Formula: C26H28N4O3S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.16
• IUPAC Name: 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione
• SMILES: Cc1cc(COc2ccc(S(=O)(=O)CC(c3nc(=S)[nH][nH]3)C3CCCC3)cc2)c2ccccc2n1
• InChI: InChI=1S/C26H28N4O3S2/c1-17-14-19(22-8-4-5-9-24(22)27-17)15-33-20-10-12-21(13-11-20)35(31,32)16-23(18-6-2-3-7-18)25-28-26(34)30-29-25/h4-5,8-14,18,23H,2-3,6-7,15-16H2,1H3,(H2,28,29,30,34)
• InChIKey: BUUGILHROVIBDA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione?

The IUPAC name of 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 22032802) is 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione?

The canonical SMILES for 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1cc(COc2ccc(S(=O)(=O)CC(c3nc(=S)[nH][nH]3)C3CCCC3)cc2)c2ccccc2n1.

What is the InChIKey of 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione?

The InChIKey is BUUGILHROVIBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-17-14-19(22-8-4-5-9-24(22)27-17)15-33-20-10-12-21(13-11-20)35(31,32)16-23(18-6-2-3-7-18)25-28-26(34)30-29-25/h4-5,8-14,18,23H,2-3,6-7,15-16H2,1H3,(H2,28,29,30,34).

What are the key properties of 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione?

5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 508.67 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-cyclopentyl-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylethyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 22032802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).