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

C32H32Cl2F6N6S2 — CID 142560631

IUPAC6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C32H32Cl2F6N6S2/c33-27-13-23(15-47-29-41-17-45(18-42-29)11-9-21-1-5-25(6-2-21)31(35,36)37)24(14-28(27)34)16-48-30-43-19-46(20-44-30)12-10-22-3-7-26(8-4-22)32(38,39)40/h1-8,13-14H,9-12,15-20H2,(H,41,42)(H,43,44)
InChIKeyJNJAWEDZQGIKAV-UHFFFAOYSA-N
MW749.68 g/mol
LogP8.34
Rot. Bonds10

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

6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 142560631) has the molecular formula C32H32Cl2F6N6S2 and a molecular weight of 749.68 g/mol. Its IUPAC name is 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID142560631
Molecular FormulaC32H32Cl2F6N6S2
Molecular Weight749.68 g/mol
Exact Mass748.14
IUPAC Name6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFC(F)(F)c1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1
InChIInChI=1S/C32H32Cl2F6N6S2/c33-27-13-23(15-47-29-41-17-45(18-42-29)11-9-21-1-5-25(6-2-21)31(35,36)37)24(14-28(27)34)16-48-30-43-19-46(20-44-30)12-10-22-3-7-26(8-4-22)32(38,39)40/h1-8,13-14H,9-12,15-20H2,(H,41,42)(H,43,44)
InChIKeyJNJAWEDZQGIKAV-UHFFFAOYSA-N
XLogP8.34
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.68
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 142560631) is 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is FC(F)(F)c1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(C(F)(F)F)cc4)CN3)NC2)cc1.
What is the InChIKey of 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is JNJAWEDZQGIKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F6N6S2/c33-27-13-23(15-47-29-41-17-45(18-42-29)11-9-21-1-5-25(6-2-21)31(35,36)37)24(14-28(27)34)16-48-30-43-19-46(20-44-30)12-10-22-3-7-26(8-4-22)32(38,39)40/h1-8,13-14H,9-12,15-20H2,(H,41,42)(H,43,44).
What are the key properties of 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 749.68 g/mol, XLogP of 8.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,5-dichloro-2-[[3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 142560631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).