1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one

C10H10F3N3O — CID 10824250

IUPAC1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-14-9(17)15-16/h1-3,6H,4-5H2,(H2,14,15,17)
InChIKeyCQXZYKAAGMNDKH-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.74
Rot. Bonds1

About 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one

1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one (PubChem CID 10824250) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one
PubChem CID10824250
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one
SMILESO=C1NCCN(c2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-14-9(17)15-16/h1-3,6H,4-5H2,(H2,14,15,17)
InChIKeyCQXZYKAAGMNDKH-UHFFFAOYSA-N
XLogP1.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one (CID 10824250) is 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one is O=C1NCCN(c2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one?
The InChIKey is CQXZYKAAGMNDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-14-9(17)15-16/h1-3,6H,4-5H2,(H2,14,15,17).
What are the key properties of 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one?
1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one has a molecular weight of 245.20 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]-1,2,4-triazinan-3-one is sourced from PubChem (CID 10824250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).