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

C20H16F6N4O — CID 134789089

IUPAC2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(C(F)(F)F)cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H16F6N4O/c21-19(22,23)14-3-1-13(2-4-14)11-28-9-10-29-17(12-28)27-30(18(29)31)16-7-5-15(6-8-16)20(24,25)26/h1-8H,9-12H2
InChIKeySMIOEIHBGHQISH-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.09
Rot. Bonds3

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

2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134789089) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134789089
Molecular FormulaC20H16F6N4O
Molecular Weight442.36 g/mol
Exact Mass442.12
IUPAC Name2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(-c2ccc(C(F)(F)F)cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H16F6N4O/c21-19(22,23)14-3-1-13(2-4-14)11-28-9-10-29-17(12-28)27-30(18(29)31)16-7-5-15(6-8-16)20(24,25)26/h1-8H,9-12H2
InChIKeySMIOEIHBGHQISH-UHFFFAOYSA-N
XLogP4.09
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134789089) is 2-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(-c2ccc(C(F)(F)F)cc2)nc2n1CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is SMIOEIHBGHQISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O/c21-19(22,23)14-3-1-13(2-4-14)11-28-9-10-29-17(12-28)27-30(18(29)31)16-7-5-15(6-8-16)20(24,25)26/h1-8H,9-12H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 442.36 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134789089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).