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

C28H27Cl2F3N6S2 — CID 142560663

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c1
InChIInChI=1S/C28H27Cl2F3N6S2/c29-23-7-18(1-5-25(23)32)10-38-14-34-27(35-15-38)40-12-20-3-4-22(31)9-21(20)13-41-28-36-16-39(17-37-28)11-19-2-6-26(33)24(30)8-19/h1-9H,10-17H2,(H,34,35)(H,36,37)
InChIKeyUJKXSYAELPTADY-UHFFFAOYSA-N
MW639.60 g/mol
LogP6.63
Rot. Bonds8

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

3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 142560663) has the molecular formula C28H27Cl2F3N6S2 and a molecular weight of 639.60 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID142560663
Molecular FormulaC28H27Cl2F3N6S2
Molecular Weight639.60 g/mol
Exact Mass638.11
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c1
InChIInChI=1S/C28H27Cl2F3N6S2/c29-23-7-18(1-5-25(23)32)10-38-14-34-27(35-15-38)40-12-20-3-4-22(31)9-21(20)13-41-28-36-16-39(17-37-28)11-19-2-6-26(33)24(30)8-19/h1-9H,10-17H2,(H,34,35)(H,36,37)
InChIKeyUJKXSYAELPTADY-UHFFFAOYSA-N
XLogP6.63
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Related Compounds

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(2,6-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 2798155
6-[(4-chlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129275096
3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560616
6-benzylsulfanyl-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560772
3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138562821
3-[[4-(trifluoromethyl)phenyl]methyl]-6-[[2-[[3-[[4-(trifluoromethyl)phenyl]methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138562830
6-[[4-bromo-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563388
3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560581
3-[2-(3,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560587
3-[(3-chloro-4-fluorophenyl)methyl]-6-[[4,5-dichloro-2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560618
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
6-[[4,5-dichloro-2-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560634

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 142560663) is 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c(CSC2=NCN(Cc3ccc(F)c(Cl)c3)CN2)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is UJKXSYAELPTADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3N6S2/c29-23-7-18(1-5-25(23)32)10-38-14-34-27(35-15-38)40-12-20-3-4-22(31)9-21(20)13-41-28-36-16-39(17-37-28)11-19-2-6-26(33)24(30)8-19/h1-9H,10-17H2,(H,34,35)(H,36,37).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 639.60 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-6-[[2-[[3-[(3-chloro-4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-4-fluorophenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 142560663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).