4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one

C9H7F3N4O — CID 138651697

IUPAC4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NN=CCN1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N4O/c10-5-1-2-6(8(12)7(5)11)15-16-4-3-13-14-9(16)17/h1-3,15H,4H2,(H,14,17)
InChIKeyIBFDTWCZNUPQDN-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.44
Rot. Bonds2

About 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one

4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one (PubChem CID 138651697) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one
PubChem CID138651697
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one
SMILESO=C1NN=CCN1Nc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3N4O/c10-5-1-2-6(8(12)7(5)11)15-16-4-3-13-14-9(16)17/h1-3,15H,4H2,(H,14,17)
InChIKeyIBFDTWCZNUPQDN-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one (CID 138651697) is 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one is O=C1NN=CCN1Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one?
The InChIKey is IBFDTWCZNUPQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-5-1-2-6(8(12)7(5)11)15-16-4-3-13-14-9(16)17/h1-3,15H,4H2,(H,14,17).
What are the key properties of 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one?
4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one has a molecular weight of 244.18 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trifluoroanilino)-2,5-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 138651697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).