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

C19H15FN4OS — CID 95922236

IUPAC8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1cccc(Cn2nc3c(Sc4cccc(F)c4)nccn3c2=O)c1
InChIInChI=1S/C19H15FN4OS/c1-13-4-2-5-14(10-13)12-24-19(25)23-9-8-21-18(17(23)22-24)26-16-7-3-6-15(20)11-16/h2-11H,12H2,1H3
InChIKeyHTBZKQTUXCQVGR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.54
Rot. Bonds4

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

8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95922236) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95922236
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCc1cccc(Cn2nc3c(Sc4cccc(F)c4)nccn3c2=O)c1
InChIInChI=1S/C19H15FN4OS/c1-13-4-2-5-14(10-13)12-24-19(25)23-9-8-21-18(17(23)22-24)26-16-7-3-6-15(20)11-16/h2-11H,12H2,1H3
InChIKeyHTBZKQTUXCQVGR-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95922236) is 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cc1cccc(Cn2nc3c(Sc4cccc(F)c4)nccn3c2=O)c1.
What is the InChIKey of 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HTBZKQTUXCQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-13-4-2-5-14(10-13)12-24-19(25)23-9-8-21-18(17(23)22-24)26-16-7-3-6-15(20)11-16/h2-11H,12H2,1H3.
What are the key properties of 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 366.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95922236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).