2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C25H21F2N5OS2 — CID 2363485

About 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 2363485) has the molecular formula C25H21F2N5OS2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• PubChem CID: 2363485
• Molecular Formula: C25H21F2N5OS2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.12
• IUPAC Name: 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• SMILES: O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)N1CCCc2ccccc21
• InChI: InChI=1S/C25H21F2N5OS2/c26-24(27)35-20-11-9-19(10-12-20)32-23(18-6-3-13-28-15-18)29-30-25(32)34-16-22(33)31-14-4-7-17-5-1-2-8-21(17)31/h1-3,5-6,8-13,15,24H,4,7,14,16H2
• InChIKey: DRHBEDSINQRHRV-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The IUPAC name of 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 2363485) is 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

What is the SMILES notation for 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The canonical SMILES for 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(SC(F)F)cc1)N1CCCc2ccccc21.

What is the InChIKey of 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

The InChIKey is DRHBEDSINQRHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5OS2/c26-24(27)35-20-11-9-19(10-12-20)32-23(18-6-3-13-28-15-18)29-30-25(32)34-16-22(33)31-14-4-7-17-5-1-2-8-21(17)31/h1-3,5-6,8-13,15,24H,4,7,14,16H2.

What are the key properties of 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?

2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 509.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2363485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).