3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one

C17H17N3O3 — CID 51086563

IUPAC3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3
InChIKeyGUJDSQPUPREJCW-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.84
Rot. Bonds4

About 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one

3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 51086563) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID51086563
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3
InChIKeyGUJDSQPUPREJCW-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-5-methylpyridazin-3-one
CID 106548987
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
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
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9262899
1-(4-oxo-1,2,3-benzotriazin-3-yl)propan-2-yl 4-methylbenzenesulfonate
CID 12562302
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
(2S)-N-[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 121349793
3-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,2,3-benzotriazin-4-one
CID 17469213
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one (CID 51086563) is 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one is COc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GUJDSQPUPREJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3.
What are the key properties of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 311.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 51086563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).