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

C30H30Cl6N6S2 — CID 142560602

IUPAC6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C30H30Cl6N6S2/c31-23-3-1-19(9-25(23)33)5-7-41-15-37-29(38-16-41)43-13-21-11-27(35)28(36)12-22(21)14-44-30-39-17-42(18-40-30)8-6-20-2-4-24(32)26(34)10-20/h1-4,9-12H,5-8,13-18H2,(H,37,38)(H,39,40)
InChIKeyYBOUPOXBWOSZTQ-UHFFFAOYSA-N
MW751.46 g/mol
LogP8.91
Rot. Bonds10

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

6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 142560602) has the molecular formula C30H30Cl6N6S2 and a molecular weight of 751.46 g/mol. Its IUPAC name is 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID142560602
Molecular FormulaC30H30Cl6N6S2
Molecular Weight751.46 g/mol
Exact Mass748.01
IUPAC Name6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C30H30Cl6N6S2/c31-23-3-1-19(9-25(23)33)5-7-41-15-37-29(38-16-41)43-13-21-11-27(35)28(36)12-22(21)14-44-30-39-17-42(18-40-30)8-6-20-2-4-24(32)26(34)10-20/h1-4,9-12H,5-8,13-18H2,(H,37,38)(H,39,40)
InChIKeyYBOUPOXBWOSZTQ-UHFFFAOYSA-N
XLogP8.91
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.46
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-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
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
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-[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
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
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;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;methane;2-(4-methylphenyl)ethanamine;dihydrobromide
CID 157916738
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;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;methane;2-(3-methylphenyl)ethanamine;dihydrobromide
CID 158415246
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate;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;methane;2-[4-(trifluoromethyl)phenyl]ethanamine;dihydrobromide
CID 167667309

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 142560602) is 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1ccc(CCN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(CCc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.
What is the InChIKey of 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is YBOUPOXBWOSZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl6N6S2/c31-23-3-1-19(9-25(23)33)5-7-41-15-37-29(38-16-41)43-13-21-11-27(35)28(36)12-22(21)14-44-30-39-17-42(18-40-30)8-6-20-2-4-24(32)26(34)10-20/h1-4,9-12H,5-8,13-18H2,(H,37,38)(H,39,40).
What are the key properties of 6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[[4,5-dichloro-2-[[3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 751.46 g/mol, XLogP of 8.91, 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-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(3,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 142560602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).