1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one

C17H15N3O2 — CID 71581988

IUPAC1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C17H15N3O2/c1-10(2)16(21)12-8-11(3)9-15(17(12)22)20-18-13-6-4-5-7-14(13)19-20/h4-9,22H,1H2,2-3H3
InChIKeyTUVLBYUGBFXVNN-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.19
Rot. Bonds3

About 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one

1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one (PubChem CID 71581988) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
PubChem CID71581988
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C17H15N3O2/c1-10(2)16(21)12-8-11(3)9-15(17(12)22)20-18-13-6-4-5-7-14(13)19-20/h4-9,22H,1H2,2-3H3
InChIKeyTUVLBYUGBFXVNN-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
CID 90812994
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
CID 168521196
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 19021288
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466
1,3-bis[[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]methyl]imidazolidin-2-one
CID 139995346
2-(benzotriazol-2-yl)-6-hex-1-en-3-yl-4-methylphenol
CID 18388796

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one (CID 71581988) is 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
The InChIKey is TUVLBYUGBFXVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-10(2)16(21)12-8-11(3)9-15(17(12)22)20-18-13-6-4-5-7-14(13)19-20/h4-9,22H,1H2,2-3H3.
What are the key properties of 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one?
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one has a molecular weight of 293.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 71581988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).