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

C19H15FN4OS — CID 50804859

IUPAC7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12
InChIInChI=1S/C19H15FN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyRVSNLKTUVNNCQI-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.62
Rot. Bonds4

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

7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804859) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804859
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12
InChIInChI=1S/C19H15FN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3
InChIKeyRVSNLKTUVNNCQI-UHFFFAOYSA-N
XLogP3.62
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804859) is 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccccc1CSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12.
What is the InChIKey of 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is RVSNLKTUVNNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-13-4-2-3-5-14(13)12-26-19-22-21-17-18(25)23(10-11-24(17)19)16-8-6-15(20)7-9-16/h2-11H,12H2,1H3.
What are the key properties of 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 366.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).