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

C19H14F2N4OS — CID 50806242

IUPAC7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12
InChIInChI=1S/C19H14F2N4OS/c1-12-4-2-3-5-13(12)11-27-19-23-22-17-18(26)24(8-9-25(17)19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3
InChIKeySCJFLOUFQUGNEX-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.76
Rot. Bonds4

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

7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806242) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806242
Molecular FormulaC19H14F2N4OS
Molecular Weight384.41 g/mol
Exact Mass384.09
IUPAC Name7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12
InChIInChI=1S/C19H14F2N4OS/c1-12-4-2-3-5-13(12)11-27-19-23-22-17-18(26)24(8-9-25(17)19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3
InChIKeySCJFLOUFQUGNEX-UHFFFAOYSA-N
XLogP3.76
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806242) is 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)c(F)c3)ccn12.
What is the InChIKey of 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is SCJFLOUFQUGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c1-12-4-2-3-5-13(12)11-27-19-23-22-17-18(26)24(8-9-25(17)19)14-6-7-15(20)16(21)10-14/h2-10H,11H2,1H3.
What are the key properties of 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 384.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).