7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H13Cl3N4OS — CID 66826387

About 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 66826387) has the molecular formula C19H13Cl3N4OS and a molecular weight of 451.77 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 66826387
• Molecular Formula: C19H13Cl3N4OS
• Molecular Weight: 451.77 g/mol
• Exact Mass: 449.99
• IUPAC Name: 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: Cc1c(Cl)cccc1-n1ccn2c(SCc3cc(Cl)cc(Cl)c3)nnc2c1=O
• InChI: InChI=1S/C19H13Cl3N4OS/c1-11-15(22)3-2-4-16(11)25-5-6-26-17(18(25)27)23-24-19(26)28-10-12-7-13(20)9-14(21)8-12/h2-9H,10H2,1H3
• InChIKey: IOTIZCDDULBNDL-UHFFFAOYSA-N
• XLogP: 5.44
• 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	451.77
LogP ≤ 5	5.44
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-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 66826387) is 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1c(Cl)cccc1-n1ccn2c(SCc3cc(Cl)cc(Cl)c3)nnc2c1=O.

What is the InChIKey of 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is IOTIZCDDULBNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4OS/c1-11-15(22)3-2-4-16(11)25-5-6-26-17(18(25)27)23-24-19(26)28-10-12-7-13(20)9-14(21)8-12/h2-9H,10H2,1H3.

What are the key properties of 7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

7-(3-chloro-2-methylphenyl)-3-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 451.77 g/mol, XLogP of 5.44, 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-[(3,5-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 66826387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).