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

C28H30Cl2N6S2 — CID 138560834

IUPAC3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(Cl)cc4)CN3)NC2)cc1
InChIInChI=1S/C28H30Cl2N6S2/c29-25-9-5-21(6-10-25)13-35-17-31-27(32-18-35)37-15-23-3-1-2-4-24(23)16-38-28-33-19-36(20-34-28)14-22-7-11-26(30)12-8-22/h1-12H,13-20H2,(H,31,32)(H,33,34)
InChIKeyBSJHJEUSRLGYSQ-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.21
Rot. Bonds8

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

3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560834) has the molecular formula C28H30Cl2N6S2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560834
Molecular FormulaC28H30Cl2N6S2
Molecular Weight585.63 g/mol
Exact Mass584.14
IUPAC Name3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(Cl)cc4)CN3)NC2)cc1
InChIInChI=1S/C28H30Cl2N6S2/c29-25-9-5-21(6-10-25)13-35-17-31-27(32-18-35)37-15-23-3-1-2-4-24(23)16-38-28-33-19-36(20-34-28)14-22-7-11-26(30)12-8-22/h1-12H,13-20H2,(H,31,32)(H,33,34)
InChIKeyBSJHJEUSRLGYSQ-UHFFFAOYSA-N
XLogP6.21
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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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Related Compounds

4-(4-Chlorobenzylthio)-1-(4-chlorophenethyl)-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193717
4-(4-Chlorobenzylthio)-1-phenethyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193718
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
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-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560834) is 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1ccc(CN2CN=C(SCc3ccccc3CSC3=NCN(Cc4ccc(Cl)cc4)CN3)NC2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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 BSJHJEUSRLGYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6S2/c29-25-9-5-21(6-10-25)13-35-17-31-27(32-18-35)37-15-23-3-1-2-4-24(23)16-38-28-33-19-36(20-34-28)14-22-7-11-26(30)12-8-22/h1-12H,13-20H2,(H,31,32)(H,33,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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 585.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-[[2-[[3-[(4-chlorophenyl)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 138560834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).