2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one

C19H23N3O2 — CID 90812994

IUPAC2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
SMILESCC(C)=O.Cc1cc(C)c(O)c(-n2nc3cc(C)c(C)cc3n2)c1
InChIInChI=1S/C16H17N3O.C3H6O/c1-9-5-12(4)16(20)15(6-9)19-17-13-7-10(2)11(3)8-14(13)18-19;1-3(2)4/h5-8,20H,1-4H3;1-2H3
InChIKeyHQEORPJLYQALII-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.96
Rot. Bonds1

About 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one

2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one (PubChem CID 90812994) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one.

Molecular Properties

Compound Name2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
PubChem CID90812994
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one
SMILESCC(C)=O.Cc1cc(C)c(O)c(-n2nc3cc(C)c(C)cc3n2)c1
InChIInChI=1S/C16H17N3O.C3H6O/c1-9-5-12(4)16(20)15(6-9)19-17-13-7-10(2)11(3)8-14(13)18-19;1-3(2)4/h5-8,20H,1-4H3;1-2H3
InChIKeyHQEORPJLYQALII-UHFFFAOYSA-N
XLogP3.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
2-(5-iodobenzotriazol-2-yl)-4,6-dimethylphenol
CID 144572646
2-(5-chlorobenzotriazol-2-yl)-4,6-dimethylphenol;ethane
CID 54559127
N-[2-(2-hydroxy-3,5-dimethylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274283
2-(2-hydroxy-3,5-dimethylphenyl)-5,7,8-trimethyltriazolo[4,5-g]quinolin-6-one
CID 70958494
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 66970050
1-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-methylprop-2-en-1-one
CID 71581988
2,4-di(butan-2-yl)-6-(5,6-dimethylbenzotriazol-2-yl)phenol
CID 86076898
2-tert-butyl-4-methyl-6-(5-methylbenzotriazol-2-yl)phenol;3-methylbut-3-en-2-one
CID 160836131
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-[5,6-bis(hydroxymethyl)benzotriazol-2-yl]-6-tert-butyl-4-methylphenol
CID 89032326
N-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 14274284

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one?
The IUPAC name of 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one (CID 90812994) is 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one.
What is the SMILES notation for 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one?
The canonical SMILES for 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one is CC(C)=O.Cc1cc(C)c(O)c(-n2nc3cc(C)c(C)cc3n2)c1.
What is the InChIKey of 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one?
The InChIKey is HQEORPJLYQALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O.C3H6O/c1-9-5-12(4)16(20)15(6-9)19-17-13-7-10(2)11(3)8-14(13)18-19;1-3(2)4/h5-8,20H,1-4H3;1-2H3.
What are the key properties of 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one?
2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one has a molecular weight of 325.41 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylbenzotriazol-2-yl)-4,6-dimethylphenol;propan-2-one is sourced from PubChem (CID 90812994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).