2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C19H15F5N4O — CID 134793755

IUPAC2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(F)cc2F)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H15F5N4O/c20-14-5-6-16(15(21)9-14)28-18(29)27-8-7-26(11-17(27)25-28)10-12-1-3-13(4-2-12)19(22,23)24/h1-6,9H,7-8,10-11H2
InChIKeyVJPUSRLFEIRHCS-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.35
Rot. Bonds3

About 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134793755) has the molecular formula C19H15F5N4O and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134793755
Molecular FormulaC19H15F5N4O
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(F)cc2F)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H15F5N4O/c20-14-5-6-16(15(21)9-14)28-18(29)27-8-7-26(11-17(27)25-28)10-12-1-3-13(4-2-12)19(22,23)24/h1-6,9H,7-8,10-11H2
InChIKeyVJPUSRLFEIRHCS-UHFFFAOYSA-N
XLogP3.35
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134793755) is 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(-c2ccc(F)cc2F)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is VJPUSRLFEIRHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O/c20-14-5-6-16(15(21)9-14)28-18(29)27-8-7-26(11-17(27)25-28)10-12-1-3-13(4-2-12)19(22,23)24/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 410.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134793755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).