1-(2-methyl-3H-benzotriazol-1-yl)ethanone

C9H11N3O — CID 148506661

IUPAC1-(2-methyl-3H-benzotriazol-1-yl)ethanone
SMILESCC(=O)N1c2ccccc2NN1C
InChIInChI=1S/C9H11N3O/c1-7(13)12-9-6-4-3-5-8(9)10-11(12)2/h3-6,10H,1-2H3
InChIKeyMLSAGLPWOZGREY-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.23
Rot. Bonds

About 1-(2-methyl-3H-benzotriazol-1-yl)ethanone

1-(2-methyl-3H-benzotriazol-1-yl)ethanone (PubChem CID 148506661) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-(2-methyl-3H-benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-3H-benzotriazol-1-yl)ethanone
PubChem CID148506661
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-(2-methyl-3H-benzotriazol-1-yl)ethanone
SMILESCC(=O)N1c2ccccc2NN1C
InChIInChI=1S/C9H11N3O/c1-7(13)12-9-6-4-3-5-8(9)10-11(12)2/h3-6,10H,1-2H3
InChIKeyMLSAGLPWOZGREY-UHFFFAOYSA-N
XLogP1.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 175431302
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CID 12858798
(2-propyl-3H-benzotriazol-1-yl) propanoate
CID 57209325
1-(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)ethanone;hydrochloride
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1-[(3S)-3-methyl-2,3-dihydroindazol-1-yl]ethanone
CID 163554942
(2S)-2,3-dimethyl-1,2-dihydrobenzimidazole
CID 134369206
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
3-ethyl-2-propyl-1H-benzotriazole;phosphoric acid
CID 175175146
[(Z)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)-1-phenylethenyl] (E)-but-2-enoate
CID 142205996
(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 71022235
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
CID 715888

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3H-benzotriazol-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-3H-benzotriazol-1-yl)ethanone (CID 148506661) is 1-(2-methyl-3H-benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-3H-benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-3H-benzotriazol-1-yl)ethanone is CC(=O)N1c2ccccc2NN1C.
What is the InChIKey of 1-(2-methyl-3H-benzotriazol-1-yl)ethanone?
The InChIKey is MLSAGLPWOZGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7(13)12-9-6-4-3-5-8(9)10-11(12)2/h3-6,10H,1-2H3.
What are the key properties of 1-(2-methyl-3H-benzotriazol-1-yl)ethanone?
1-(2-methyl-3H-benzotriazol-1-yl)ethanone has a molecular weight of 177.21 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3H-benzotriazol-1-yl)ethanone is sourced from PubChem (CID 148506661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).