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

C20H17F3N4O3 — CID 134790780

IUPAC7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccccc1C(=O)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C20H17F3N4O3/c1-30-16-5-3-2-4-15(16)18(28)25-10-11-26-17(12-25)24-27(19(26)29)14-8-6-13(7-9-14)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyJCSSZAQCLISGNX-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.72
Rot. Bonds3

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

7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 134790780) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID134790780
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1ccccc1C(=O)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1
InChIInChI=1S/C20H17F3N4O3/c1-30-16-5-3-2-4-15(16)18(28)25-10-11-26-17(12-25)24-27(19(26)29)14-8-6-13(7-9-14)20(21,22)23/h2-9H,10-12H2,1H3
InChIKeyJCSSZAQCLISGNX-UHFFFAOYSA-N
XLogP2.72
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 134790780) is 7-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is COc1ccccc1C(=O)N1CCn2c(nn(-c3ccc(C(F)(F)F)cc3)c2=O)C1.
What is the InChIKey of 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JCSSZAQCLISGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-30-16-5-3-2-4-15(16)18(28)25-10-11-26-17(12-25)24-27(19(26)29)14-8-6-13(7-9-14)20(21,22)23/h2-9H,10-12H2,1H3.
What are the key properties of 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 418.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxybenzoyl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 134790780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).