2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one

C9H6ClF3N4O — CID 22008549

IUPAC2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NCC=NN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C9H6ClF3N4O/c10-6-3-5(9(11,12)13)4-7(16-6)17-8(18)14-1-2-15-17/h2-4H,1H2,(H,14,18)
InChIKeyBLMSWPSYDKKNJG-UHFFFAOYSA-N
MW278.62 g/mol
LogP2.27
Rot. Bonds1

About 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one

2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one (PubChem CID 22008549) has the molecular formula C9H6ClF3N4O and a molecular weight of 278.62 g/mol. Its IUPAC name is 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one
PubChem CID22008549
Molecular FormulaC9H6ClF3N4O
Molecular Weight278.62 g/mol
Exact Mass278.02
IUPAC Name2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NCC=NN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C9H6ClF3N4O/c10-6-3-5(9(11,12)13)4-7(16-6)17-8(18)14-1-2-15-17/h2-4H,1H2,(H,14,18)
InChIKeyBLMSWPSYDKKNJG-UHFFFAOYSA-N
XLogP2.27
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one (CID 22008549) is 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one is O=C1NCC=NN1c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one?
The InChIKey is BLMSWPSYDKKNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4O/c10-6-3-5(9(11,12)13)4-7(16-6)17-8(18)14-1-2-15-17/h2-4H,1H2,(H,14,18).
What are the key properties of 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one?
2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one has a molecular weight of 278.62 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 22008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).