2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one

C11H13N3O — CID 112713248

IUPAC2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C11H13N3O/c1-7(2)11(15)8-4-5-10-9(6-8)12-13-14(10)3/h4-7H,1-3H3
InChIKeyREWHGRLTNIAZHM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.81
Rot. Bonds2

About 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one

2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one (PubChem CID 112713248) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
PubChem CID112713248
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C11H13N3O/c1-7(2)11(15)8-4-5-10-9(6-8)12-13-14(10)3/h4-7H,1-3H3
InChIKeyREWHGRLTNIAZHM-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
2-[(1-methylbenzotriazole-5-carbonyl)amino]butanoic acid
CID 119223248
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
N-butyl-1-methylbenzotriazole-5-carboxamide
CID 71933405
2-[ethyl-(1-methylbenzotriazole-5-carbonyl)amino]acetic acid
CID 119205740
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-(2-amino-2-methylpropyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119625904
(2S)-2-cyano-N-(2,4-dichlorophenyl)-3-(1-methylbenzotriazol-5-yl)-3-oxopropanamide
CID 98473560
N-(2-amino-1-cyclopropylethyl)-1-methylbenzotriazole-5-carboxamide;hydrochloride
CID 119612905
1-methyl-N-pyrrolidin-3-ylbenzotriazole-5-carboxamide
CID 119449625
N-methyl-1-(1-methylbenzotriazole-5-carbonyl)azetidine-3-carboxamide
CID 136532075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one (CID 112713248) is 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one is CC(C)C(=O)c1ccc2c(c1)nnn2C.
What is the InChIKey of 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one?
The InChIKey is REWHGRLTNIAZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7(2)11(15)8-4-5-10-9(6-8)12-13-14(10)3/h4-7H,1-3H3.
What are the key properties of 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one?
2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one has a molecular weight of 203.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one is sourced from PubChem (CID 112713248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).