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

C17H17N3O3 — CID 26003668

IUPAC3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(OC[C@H](O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C17H17N3O3/c1-12-5-4-6-14(9-12)23-11-13(21)10-20-17(22)15-7-2-3-8-16(15)18-19-20/h2-9,13,21H,10-11H2,1H3/t13-/m1/s1
InChIKeyGXYKQXKLPJDHJG-CYBMUJFWSA-N
MW311.34 g/mol
LogP1.54
Rot. Bonds5

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

3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one (PubChem CID 26003668) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
PubChem CID26003668
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
SMILESCc1cccc(OC[C@H](O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C17H17N3O3/c1-12-5-4-6-14(9-12)23-11-13(21)10-20-17(22)15-7-2-3-8-16(15)18-19-20/h2-9,13,21H,10-11H2,1H3/t13-/m1/s1
InChIKeyGXYKQXKLPJDHJG-CYBMUJFWSA-N
XLogP1.54
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
CID 51283446
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
3-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,2,3-benzotriazin-4-one
CID 17469213
N-[3-(3-methylphenoxy)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24533415
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
CID 51086563
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
3-[2-hydroxy-3-(3-methylphenoxy)propyl]-5,5-diphenylimidazolidine-2,4-dione
CID 85456346
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110884840
1-(3-methylphenoxy)butan-2-ol
CID 13089920

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one (CID 26003668) is 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one is Cc1cccc(OC[C@H](O)Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GXYKQXKLPJDHJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-5-4-6-14(9-12)23-11-13(21)10-20-17(22)15-7-2-3-8-16(15)18-19-20/h2-9,13,21H,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one?
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one has a molecular weight of 311.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 26003668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).