8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C19H13ClF2N4OS — CID 95919749

IUPAC8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc2c(SCc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C19H13ClF2N4OS/c20-14-4-1-12(2-5-14)11-28-18-17-24-26(19(27)25(17)8-7-23-18)10-13-3-6-15(21)16(22)9-13/h1-9H,10-11H2
InChIKeyHMGXVEIWZJQZRB-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.16
Rot. Bonds5

About 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919749) has the molecular formula C19H13ClF2N4OS and a molecular weight of 418.86 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919749
Molecular FormulaC19H13ClF2N4OS
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc2c(SCc3ccc(Cl)cc3)nccn12
InChIInChI=1S/C19H13ClF2N4OS/c20-14-4-1-12(2-5-14)11-28-18-17-24-26(19(27)25(17)8-7-23-18)10-13-3-6-15(21)16(22)9-13/h1-9H,10-11H2
InChIKeyHMGXVEIWZJQZRB-UHFFFAOYSA-N
XLogP4.16
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919749) is 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(Cc2ccc(F)c(F)c2)nc2c(SCc3ccc(Cl)cc3)nccn12.
What is the InChIKey of 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HMGXVEIWZJQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4OS/c20-14-4-1-12(2-5-14)11-28-18-17-24-26(19(27)25(17)8-7-23-18)10-13-3-6-15(21)16(22)9-13/h1-9H,10-11H2.
What are the key properties of 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 418.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).