[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate

C13H17N3O2 — CID 3721873

IUPAC[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
SMILESCC(=O)OC(n1nc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-9(17)18-12(13(2,3)4)16-14-10-7-5-6-8-11(10)15-16/h5-8,12H,1-4H3
InChIKeySUROXOBRTVOCIQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.54
Rot. Bonds2

About [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate

[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate (PubChem CID 3721873) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
PubChem CID3721873
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate
SMILESCC(=O)OC(n1nc2ccccc2n1)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-9(17)18-12(13(2,3)4)16-14-10-7-5-6-8-11(10)15-16/h5-8,12H,1-4H3
InChIKeySUROXOBRTVOCIQ-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2,5,5-tetramethylhexan-3-yl)benzotriazole
CID 143732775
2-[(2S,3S)-3-(benzotriazol-2-yl)butan-2-yl]benzotriazole
CID 40530281
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
[2-(benzotriazol-2-yl)-6-tert-butylphenyl] acetate
CID 57023113
(4-methyl-1,1-diphenylpent-1-en-3-yl) acetate
CID 101081255
(1-hydroxy-2-methyl-2-phenylpropyl) acetate
CID 22355072
dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
CID 131718869
1-(benzotriazol-2-yl)butyl 2-chloroacetate
CID 10516011
[(1S)-1-(1-benzoylbenzimidazol-2-yl)ethyl] acetate
CID 23582949
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
benzotriazole-2-carboxylic acid;ethane
CID 90724390
[[3-(2-hydroxypropan-2-yl)-5-methyl-1,2,4-triazol-1-yl]-phenylmethyl] acetate
CID 150778733

Frequently Asked Questions

What is the IUPAC name of [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate?
The IUPAC name of [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate (CID 3721873) is [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate?
The canonical SMILES for [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate is CC(=O)OC(n1nc2ccccc2n1)C(C)(C)C.
What is the InChIKey of [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate?
The InChIKey is SUROXOBRTVOCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17)18-12(13(2,3)4)16-14-10-7-5-6-8-11(10)15-16/h5-8,12H,1-4H3.
What are the key properties of [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate?
[1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate has a molecular weight of 247.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzotriazol-2-yl)-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 3721873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).