3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one

C11H9F3N4O2 — CID 136863358

IUPAC3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCNc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-15-10-16-9(19)8(17-18-10)6-2-4-7(5-3-6)20-11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)
InChIKeyHRWJYNLEUXBWPS-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.77
Rot. Bonds3

About 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one

3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 136863358) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
PubChem CID136863358
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCNc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H9F3N4O2/c1-15-10-16-9(19)8(17-18-10)6-2-4-7(5-3-6)20-11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)
InChIKeyHRWJYNLEUXBWPS-UHFFFAOYSA-N
XLogP1.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one (CID 136863358) is 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one is CNc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is HRWJYNLEUXBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-15-10-16-9(19)8(17-18-10)6-2-4-7(5-3-6)20-11(12,13)14/h2-5H,1H3,(H2,15,16,18,19).
What are the key properties of 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 286.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136863358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).