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

C28H26Cl4F2N6S2 — CID 142560618

IUPAC3-[(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
SMILESFc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H26Cl4F2N6S2/c29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38)
InChIKeyXLBGSUQFGGFYAS-UHFFFAOYSA-N
MW690.50 g/mol
LogP7.80
Rot. Bonds8

About 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

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 (PubChem CID 142560618) has the molecular formula C28H26Cl4F2N6S2 and a molecular weight of 690.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID142560618
Molecular FormulaC28H26Cl4F2N6S2
Molecular Weight690.50 g/mol
Exact Mass688.04
IUPAC Name3-[(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
SMILESFc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H26Cl4F2N6S2/c29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38)
InChIKeyXLBGSUQFGGFYAS-UHFFFAOYSA-N
XLogP7.80
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.50
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is XLBGSUQFGGFYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4F2N6S2/c29-21-7-19(11-41-27-35-13-39(14-36-27)9-17-1-3-25(33)23(31)5-17)20(8-22(21)30)12-42-28-37-15-40(16-38-28)10-18-2-4-26(34)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 690.50 g/mol, XLogP of 7.80, 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-[[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 is sourced from PubChem (CID 142560618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).