3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one

C18H19N3O3 — CID 51283446

IUPAC3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C)cc(OCC(O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C18H19N3O3/c1-12-7-13(2)9-15(8-12)24-11-14(22)10-21-18(23)16-5-3-4-6-17(16)19-20-21/h3-9,14,22H,10-11H2,1-2H3
InChIKeyUBDWROVQMSLZQW-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.85
Rot. Bonds5

About 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one

3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one (PubChem CID 51283446) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
PubChem CID51283446
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
SMILESCc1cc(C)cc(OCC(O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C18H19N3O3/c1-12-7-13(2)9-15(8-12)24-11-14(22)10-21-18(23)16-5-3-4-6-17(16)19-20-21/h3-9,14,22H,10-11H2,1-2H3
InChIKeyUBDWROVQMSLZQW-UHFFFAOYSA-N
XLogP1.85
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
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
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
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
N-[3-(3-methylphenoxy)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 24533415
(2R)-1-(3,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 96571408
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one (CID 51283446) is 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one is Cc1cc(C)cc(OCC(O)Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UBDWROVQMSLZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-7-13(2)9-15(8-12)24-11-14(22)10-21-18(23)16-5-3-4-6-17(16)19-20-21/h3-9,14,22H,10-11H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one?
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 51283446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).