3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C28H28F4N6S2 — CID 142560662

About 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 142560662) has the molecular formula C28H28F4N6S2 and a molecular weight of 588.70 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 142560662
• Molecular Formula: C28H28F4N6S2
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.18
• IUPAC Name: 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Fc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(F)c(F)c4)CN3)NC2)cc1F
• InChI: InChI=1S/C28H28F4N6S2/c29-23-7-5-19(9-25(23)31)11-37-15-33-27(34-16-37)39-13-21-3-1-2-4-22(21)14-40-28-35-17-38(18-36-28)12-20-6-8-24(30)26(32)10-20/h1-10H,11-18H2,(H,33,34)(H,35,36)
• InChIKey: DKNNZDWWTMNXQO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 55.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 142560662) is 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(F)c(F)c4)CN3)NC2)cc1F.

What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The InChIKey is DKNNZDWWTMNXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6S2/c29-23-7-5-19(9-25(23)31)11-37-15-33-27(34-16-37)39-13-21-3-1-2-4-22(21)14-40-28-35-17-38(18-36-28)12-20-6-8-24(30)26(32)10-20/h1-10H,11-18H2,(H,33,34)(H,35,36).

What are the key properties of 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 588.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-difluorophenyl)methyl]-6-[[2-[[3-[(3,4-difluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 142560662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).