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

C17H21F3N4O — CID 134789682

IUPAC7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCN1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C17H21F3N4O/c1-12(2)7-8-22-9-10-23-15(11-22)21-24(16(23)25)14-5-3-13(4-6-14)17(18,19)20/h3-6,12H,7-11H2,1-2H3
InChIKeyWNUWQLVBXZPQOZ-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.91
Rot. Bonds4

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

7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134789682) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134789682
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CCN1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C17H21F3N4O/c1-12(2)7-8-22-9-10-23-15(11-22)21-24(16(23)25)14-5-3-13(4-6-14)17(18,19)20/h3-6,12H,7-11H2,1-2H3
InChIKeyWNUWQLVBXZPQOZ-UHFFFAOYSA-N
XLogP2.91
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134789682) is 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)CCN1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1.
What is the InChIKey of 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is WNUWQLVBXZPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-12(2)7-8-22-9-10-23-15(11-22)21-24(16(23)25)14-5-3-13(4-6-14)17(18,19)20/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 354.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134789682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).