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

C32H41BrN6S2 — CID 138574596

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

3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574596) has the molecular formula C32H41BrN6S2 and a molecular weight of 653.76 g/mol. Its IUPAC name is 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 138574596
• Molecular Formula: C32H41BrN6S2
• Molecular Weight: 653.76 g/mol
• Exact Mass: 652.20
• IUPAC Name: 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Cc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCC4=CC=C(Br)C(C)C4)CN3)NC2)cc1
• InChI: InChI=1S/C32H41BrN6S2/c1-24-7-9-26(10-8-24)13-15-38-20-34-31(35-21-38)40-18-28-5-3-4-6-29(28)19-41-32-36-22-39(23-37-32)16-14-27-11-12-30(33)25(2)17-27/h3-12,25H,13-23H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: ABPJKJKTWUGUJF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 55.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-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-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138574596) is 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-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-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-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-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Cc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCC4=CC=C(Br)C(C)C4)CN3)NC2)cc1.

What is the InChIKey of 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

The InChIKey is ABPJKJKTWUGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN6S2/c1-24-7-9-26(10-8-24)13-15-38-20-34-31(35-21-38)40-18-28-5-3-4-6-29(28)19-41-32-36-22-39(23-37-32)16-14-27-11-12-30(33)25(2)17-27/h3-12,25H,13-23H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?

3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-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 653.76 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromo-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-6-[[2-[[3-[2-(4-methylphenyl)ethyl]-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 138574596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).