5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one

C11H10F3N3O — CID 110455935

IUPAC5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESO=C1NNC(C(F)(F)F)=NC1Cc1ccccc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-15-8(9(18)16-17-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,17)(H,16,18)
InChIKeyQKQYVXFJSPRBKP-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.19
Rot. Bonds2

About 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one

5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 110455935) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID110455935
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESO=C1NNC(C(F)(F)F)=NC1Cc1ccccc1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10-15-8(9(18)16-17-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,17)(H,16,18)
InChIKeyQKQYVXFJSPRBKP-UHFFFAOYSA-N
XLogP1.19
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 110455935) is 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one is O=C1NNC(C(F)(F)F)=NC1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is QKQYVXFJSPRBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)10-15-8(9(18)16-17-10)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,17)(H,16,18).
What are the key properties of 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one?
5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 257.21 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(trifluoromethyl)-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 110455935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).