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

C30H32F4N6S2 — CID 166047514

IUPAC3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(F)c(F)c4)CN3)NC2)cc1F
InChIInChI=1S/C30H32F4N6S2/c31-25-7-5-21(13-27(25)33)9-11-39-17-35-29(36-18-39)41-15-23-3-1-2-4-24(23)16-42-30-37-19-40(20-38-30)12-10-22-6-8-26(32)28(34)14-22/h1-8,13-14H,9-12,15-20H2,(H,35,36)(H,37,38)
InChIKeyMTQXONIGAOIXIB-UHFFFAOYSA-N
MW616.75 g/mol
LogP5.55
Rot. Bonds10

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

3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 166047514) has the molecular formula C30H32F4N6S2 and a molecular weight of 616.75 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID166047514
Molecular FormulaC30H32F4N6S2
Molecular Weight616.75 g/mol
Exact Mass616.21
IUPAC Name3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(F)c(F)c4)CN3)NC2)cc1F
InChIInChI=1S/C30H32F4N6S2/c31-25-7-5-21(13-27(25)33)9-11-39-17-35-29(36-18-39)41-15-23-3-1-2-4-24(23)16-42-30-37-19-40(20-38-30)12-10-22-6-8-26(32)28(34)14-22/h1-8,13-14H,9-12,15-20H2,(H,35,36)(H,37,38)
InChIKeyMTQXONIGAOIXIB-UHFFFAOYSA-N
XLogP5.55
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 166047514) is 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-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-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(F)c(F)c4)CN3)NC2)cc1F.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MTQXONIGAOIXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N6S2/c31-25-7-5-21(13-27(25)33)9-11-39-17-35-29(36-18-39)41-15-23-3-1-2-4-24(23)16-42-30-37-19-40(20-38-30)12-10-22-6-8-26(32)28(34)14-22/h1-8,13-14H,9-12,15-20H2,(H,35,36)(H,37,38).
What are the key properties of 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-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 616.75 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-difluorophenyl)ethyl]-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 166047514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).