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

C19H14F2N4O2S — CID 95919573

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)cc1F
InChIInChI=1S/C19H14F2N4O2S/c1-27-16-7-2-12(10-15(16)21)11-25-19(26)24-9-8-22-18(17(24)23-25)28-14-5-3-13(20)4-6-14/h2-10H,11H2,1H3
InChIKeyCXVMNYMXSPSXNN-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.38
Rot. Bonds5

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

2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919573) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919573
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccc(Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)cc1F
InChIInChI=1S/C19H14F2N4O2S/c1-27-16-7-2-12(10-15(16)21)11-25-19(26)24-9-8-22-18(17(24)23-25)28-14-5-3-13(20)4-6-14/h2-10H,11H2,1H3
InChIKeyCXVMNYMXSPSXNN-UHFFFAOYSA-N
XLogP3.38
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919565
8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95922236
8-[(4-chlorophenyl)methylsulfanyl]-2-[(3,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919749
8-(4-fluorophenyl)sulfanyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919558
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18098618
2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53142057
8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919817
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
4-(bromomethyl)-6-(3-fluoro-4-methoxyphenyl)-2-[(4-fluorophenyl)methyl]pyridazin-3-one
CID 23102902
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
5-bromo-1-[(3-fluoro-4-methoxyphenyl)methyl]-1,2,4-triazole
CID 83666011
2-[(3-fluoro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one
CID 63253718

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919573) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is COc1ccc(Cn2nc3c(Sc4ccc(F)cc4)nccn3c2=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is CXVMNYMXSPSXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-27-16-7-2-12(10-15(16)21)11-25-19(26)24-9-8-22-18(17(24)23-25)28-14-5-3-13(20)4-6-14/h2-10H,11H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 400.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-8-(4-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).