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

C30H34Br2N6S2 — CID 142560616

IUPAC3-[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
SMILESBrc1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(Br)c4)CN3)NC2)c1
InChIInChI=1S/C30H34Br2N6S2/c31-27-9-3-5-23(15-27)11-13-37-19-33-29(34-20-37)39-17-25-7-1-2-8-26(25)18-40-30-35-21-38(22-36-30)14-12-24-6-4-10-28(32)16-24/h1-10,15-16H,11-14,17-22H2,(H,33,34)(H,35,36)
InChIKeyLJXPKTOXIKKZCK-UHFFFAOYSA-N
MW702.59 g/mol
LogP6.52
Rot. Bonds10

About 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

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 (PubChem CID 142560616) has the molecular formula C30H34Br2N6S2 and a molecular weight of 702.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID142560616
Molecular FormulaC30H34Br2N6S2
Molecular Weight702.59 g/mol
Exact Mass700.07
IUPAC Name3-[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
SMILESBrc1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(Br)c4)CN3)NC2)c1
InChIInChI=1S/C30H34Br2N6S2/c31-27-9-3-5-23(15-27)11-13-37-19-33-29(34-20-37)39-17-25-7-1-2-8-26(25)18-40-30-35-21-38(22-36-30)14-12-24-6-4-10-28(32)16-24/h1-10,15-16H,11-14,17-22H2,(H,33,34)(H,35,36)
InChIKeyLJXPKTOXIKKZCK-UHFFFAOYSA-N
XLogP6.52
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4cccc(Br)c4)CN3)NC2)c1.
What is the InChIKey of 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?
The InChIKey is LJXPKTOXIKKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N6S2/c31-27-9-3-5-23(15-27)11-13-37-19-33-29(34-20-37)39-17-25-7-1-2-8-26(25)18-40-30-35-21-38(22-36-30)14-12-24-6-4-10-28(32)16-24/h1-10,15-16H,11-14,17-22H2,(H,33,34)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 702.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142560616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).