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

C28H28Cl2F2N6S2 — CID 138562821

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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H28Cl2F2N6S2/c29-23-9-19(5-7-25(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)12-20-6-8-26(32)24(30)10-20/h1-10H,11-18H2,(H,33,34)(H,35,36)
InChIKeyZLDMXQQEQVZJJW-UHFFFAOYSA-N
MW621.61 g/mol
LogP6.49
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]phenyl]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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138562821) has the molecular formula C28H28Cl2F2N6S2 and a molecular weight of 621.61 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]phenyl]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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138562821
Molecular FormulaC28H28Cl2F2N6S2
Molecular Weight621.61 g/mol
Exact Mass620.12
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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESFc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H28Cl2F2N6S2/c29-23-9-19(5-7-25(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)12-20-6-8-26(32)24(30)10-20/h1-10H,11-18H2,(H,33,34)(H,35,36)
InChIKeyZLDMXQQEQVZJJW-UHFFFAOYSA-N
XLogP6.49
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 56.49
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]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-[[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-[[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) 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]phenyl]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]phenyl]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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Fc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(F)c(Cl)c4)CN3)NC2)cc1Cl.
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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is ZLDMXQQEQVZJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N6S2/c29-23-9-19(5-7-25(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)12-20-6-8-26(32)24(30)10-20/h1-10H,11-18H2,(H,33,34)(H,35,36).
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]phenyl]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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 621.61 g/mol, XLogP of 6.49, 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]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138562821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).