1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea

C14H10FN5O2 — CID 134124345

IUPAC1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea
SMILESO=C(Nc1nc2ccccc2[n+]([O-])n1)Nc1ccccc1F
InChIInChI=1S/C14H10FN5O2/c15-9-5-1-2-6-10(9)17-14(21)18-13-16-11-7-3-4-8-12(11)20(22)19-13/h1-8H,(H2,16,17,18,19,21)
InChIKeyYIVWGIYPQRPNTK-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.05
Rot. Bonds2

About 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea

1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea (PubChem CID 134124345) has the molecular formula C14H10FN5O2 and a molecular weight of 299.27 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea
PubChem CID134124345
Molecular FormulaC14H10FN5O2
Molecular Weight299.27 g/mol
Exact Mass299.08
IUPAC Name1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea
SMILESO=C(Nc1nc2ccccc2[n+]([O-])n1)Nc1ccccc1F
InChIInChI=1S/C14H10FN5O2/c15-9-5-1-2-6-10(9)17-14(21)18-13-16-11-7-3-4-8-12(11)20(22)19-13/h1-8H,(H2,16,17,18,19,21)
InChIKeyYIVWGIYPQRPNTK-UHFFFAOYSA-N
XLogP2.05
TPSA93.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea (CID 134124345) is 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea is O=C(Nc1nc2ccccc2[n+]([O-])n1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea?
The InChIKey is YIVWGIYPQRPNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2/c15-9-5-1-2-6-10(9)17-14(21)18-13-16-11-7-3-4-8-12(11)20(22)19-13/h1-8H,(H2,16,17,18,19,21).
What are the key properties of 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea?
1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea has a molecular weight of 299.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)urea is sourced from PubChem (CID 134124345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).