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

C30H33BrCl2N6S2 — CID 138574488

IUPAC6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccccc1CCN1CN=C(SCc2ccc(Br)cc2CSC2=NCN(CCc3ccccc3Cl)CN2)NC1
InChIInChI=1S/C30H33BrCl2N6S2/c31-26-10-9-24(16-40-29-34-18-38(19-35-29)13-11-22-5-1-3-7-27(22)32)25(15-26)17-41-30-36-20-39(21-37-30)14-12-23-6-2-4-8-28(23)33/h1-10,15H,11-14,16-21H2,(H,34,35)(H,36,37)
InChIKeyHSLLFUVQZRZKID-UHFFFAOYSA-N
MW692.58 g/mol
LogP7.06
Rot. Bonds10

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

6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574488) has the molecular formula C30H33BrCl2N6S2 and a molecular weight of 692.58 g/mol. Its IUPAC name is 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138574488
Molecular FormulaC30H33BrCl2N6S2
Molecular Weight692.58 g/mol
Exact Mass690.08
IUPAC Name6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccccc1CCN1CN=C(SCc2ccc(Br)cc2CSC2=NCN(CCc3ccccc3Cl)CN2)NC1
InChIInChI=1S/C30H33BrCl2N6S2/c31-26-10-9-24(16-40-29-34-18-38(19-35-29)13-11-22-5-1-3-7-27(22)32)25(15-26)17-41-30-36-20-39(21-37-30)14-12-23-6-2-4-8-28(23)33/h1-10,15H,11-14,16-21H2,(H,34,35)(H,36,37)
InChIKeyHSLLFUVQZRZKID-UHFFFAOYSA-N
XLogP7.06
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.58
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Related Compounds

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-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560726
6-[[4-bromo-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 138562818
3-[2-(4-chlorophenyl)ethyl]-6-[[2-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563370
3-[2-(2-chlorophenyl)ethyl]-6-[[2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138563406
6-[[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138574513
6-[[4-bromo-2-[[3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(2-cyclohexylethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 138574515
3-[2-(2,4-dichlorophenyl)ethyl]-6-[[2-[[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138574595
6-[[4-bromo-2-[[3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-(cyclohexylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 142560564
3-[2-(3-bromophenyl)ethyl]-6-[[2-[[3-[2-(3-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560616
[4-bromo-2-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate;6-[[4-bromo-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;2-(3,4-dichlorophenyl)ethanamine;dihydrobromide
CID 159755946
6-[[4-bromo-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
CID 159760972

Frequently Asked Questions

What is the IUPAC name of 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138574488) is 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1ccccc1CCN1CN=C(SCc2ccc(Br)cc2CSC2=NCN(CCc3ccccc3Cl)CN2)NC1.
What is the InChIKey of 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is HSLLFUVQZRZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrCl2N6S2/c31-26-10-9-24(16-40-29-34-18-38(19-35-29)13-11-22-5-1-3-7-27(22)32)25(15-26)17-41-30-36-20-39(21-37-30)14-12-23-6-2-4-8-28(23)33/h1-10,15H,11-14,16-21H2,(H,34,35)(H,36,37).
What are the key properties of 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 692.58 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-bromo-2-[[3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[2-(2-chlorophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138574488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).