3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one

C17H17N3O4 — CID 24562597

IUPAC3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OCC(O)Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O4/c1-23-13-6-8-14(9-7-13)24-11-12(21)10-20-17(22)15-4-2-3-5-16(15)18-19-20/h2-9,12,21H,10-11H2,1H3
InChIKeyVWYZBUGDUXALIM-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one

3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one (PubChem CID 24562597) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
PubChem CID24562597
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(OCC(O)Cn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O4/c1-23-13-6-8-14(9-7-13)24-11-12(21)10-20-17(22)15-4-2-3-5-16(15)18-19-20/h2-9,12,21H,10-11H2,1H3
InChIKeyVWYZBUGDUXALIM-UHFFFAOYSA-N
XLogP1.24
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
CID 51283446
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
3-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,2,3-benzotriazin-4-one
CID 17469213
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
(4-methoxyphenyl)methyl-methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 7911386
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 799262
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one (CID 24562597) is 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one is COc1ccc(OCC(O)Cn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The InChIKey is VWYZBUGDUXALIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-13-6-8-14(9-7-13)24-11-12(21)10-20-17(22)15-4-2-3-5-16(15)18-19-20/h2-9,12,21H,10-11H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one?
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one has a molecular weight of 327.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 24562597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).