3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one

C14H10FN3O — CID 2988728

IUPAC3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1cccc(F)c1
InChIInChI=1S/C14H10FN3O/c15-11-5-3-4-10(8-11)9-18-14(19)12-6-1-2-7-13(12)16-17-18/h1-8H,9H2
InChIKeyUNIZQICQHOTFJO-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.98
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one

3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 2988728) has the molecular formula C14H10FN3O and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID2988728
Molecular FormulaC14H10FN3O
Molecular Weight255.25 g/mol
Exact Mass255.08
IUPAC Name3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1cccc(F)c1
InChIInChI=1S/C14H10FN3O/c15-11-5-3-4-10(8-11)9-18-14(19)12-6-1-2-7-13(12)16-17-18/h1-8H,9H2
InChIKeyUNIZQICQHOTFJO-UHFFFAOYSA-N
XLogP1.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzonitrile
CID 103758832
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
3-(1,2-oxazol-5-ylmethyl)-1,2,3-benzotriazin-4-one
CID 56810205
3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31761006
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
1-[(3-fluorophenyl)methyl]-4-phenyltetrazol-5-one
CID 17482252
N-(3,5-difluorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 27055170

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one (CID 2988728) is 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UNIZQICQHOTFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O/c15-11-5-3-4-10(8-11)9-18-14(19)12-6-1-2-7-13(12)16-17-18/h1-8H,9H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one?
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 255.25 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2988728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).