7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane

C20H18Cl2N4OS — CID 159732995

About 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane

7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane (PubChem CID 159732995) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane.

Molecular Properties

• Compound Name: 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
• PubChem CID: 159732995
• Molecular Formula: C20H18Cl2N4OS
• Molecular Weight: 433.36 g/mol
• Exact Mass: 432.06
• IUPAC Name: 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane
• SMILES: C.Cc1c(Cl)cccc1-n1ccn2c(SCc3ccccc3Cl)nnc2c1=O
• InChI: InChI=1S/C19H14Cl2N4OS.CH4/c1-12-14(20)7-4-8-16(12)24-9-10-25-17(18(24)26)22-23-19(25)27-11-13-5-2-3-6-15(13)21;/h2-10H,11H2,1H3;1H4
• InChIKey: NBLYKPCKWKAMHC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 52.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.36
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane?

The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane (CID 159732995) is 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane.

What is the SMILES notation for 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane?

The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane is C.Cc1c(Cl)cccc1-n1ccn2c(SCc3ccccc3Cl)nnc2c1=O.

What is the InChIKey of 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane?

The InChIKey is NBLYKPCKWKAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS.CH4/c1-12-14(20)7-4-8-16(12)24-9-10-25-17(18(24)26)22-23-19(25)27-11-13-5-2-3-6-15(13)21;/h2-10H,11H2,1H3;1H4.

What are the key properties of 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane?

7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane has a molecular weight of 433.36 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-methylphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one;methane is sourced from PubChem (CID 159732995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).