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

C31H36Cl2N6S — CID 138574503

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

6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138574503) has the molecular formula C31H36Cl2N6S and a molecular weight of 595.64 g/mol. Its IUPAC name is 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

• Compound Name: 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine
• PubChem CID: 138574503
• Molecular Formula: C31H36Cl2N6S
• Molecular Weight: 595.64 g/mol
• Exact Mass: 594.21
• IUPAC Name: 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine
• SMILES: Clc1cc(CCC2=NCN(CCc3ccccc3)CN2)c(CSC2=NCN(CCc3ccccc3)CN2)cc1Cl
• InChI: InChI=1S/C31H36Cl2N6S/c32-28-17-26(11-12-30-34-20-38(21-35-30)15-13-24-7-3-1-4-8-24)27(18-29(28)33)19-40-31-36-22-39(23-37-31)16-14-25-9-5-2-6-10-25/h1-10,17-18H,11-16,19-23H2,(H,34,35)(H,36,37)
• InChIKey: YLYCFWJCBPPTFP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 55.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine?

The IUPAC name of 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine (CID 138574503) is 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine.

What is the SMILES notation for 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine?

The canonical SMILES for 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine is Clc1cc(CCC2=NCN(CCc3ccccc3)CN2)c(CSC2=NCN(CCc3ccccc3)CN2)cc1Cl.

What is the InChIKey of 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine?

The InChIKey is YLYCFWJCBPPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N6S/c32-28-17-26(11-12-30-34-20-38(21-35-30)15-13-24-7-3-1-4-8-24)27(18-29(28)33)19-40-31-36-22-39(23-37-31)16-14-25-9-5-2-6-10-25/h1-10,17-18H,11-16,19-23H2,(H,34,35)(H,36,37).

What are the key properties of 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine?

6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 595.64 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,5-dichloro-2-[2-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]ethyl]phenyl]methylsulfanyl]-3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).