3-(benzotriazol-1-yl)-4-methylpentan-2-one

C12H15N3O — CID 3694223

IUPAC3-(benzotriazol-1-yl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-8(2)12(9(3)16)15-11-7-5-4-6-10(11)13-14-15/h4-8,12H,1-3H3
InChIKeyRZKYEBVLFCYGOJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.22
Rot. Bonds3

About 3-(benzotriazol-1-yl)-4-methylpentan-2-one

3-(benzotriazol-1-yl)-4-methylpentan-2-one (PubChem CID 3694223) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-4-methylpentan-2-one
PubChem CID3694223
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(benzotriazol-1-yl)-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-8(2)12(9(3)16)15-11-7-5-4-6-10(11)13-14-15/h4-8,12H,1-3H3
InChIKeyRZKYEBVLFCYGOJ-UHFFFAOYSA-N
XLogP2.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzotriazole-1-propanoic acid
CID 563218
1H-Benzotriazol-1-ylacetic acid
CID 313450
3-Benzotriazol-1-yl-butyric acid
CID 563322
3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid
CID 2913712
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
1-Ethylbenzotriazole
CID 27939
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
Ethyl 2-(1h-1,2,3-benzotriazol-1-yl)acetate
CID 684169
2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841
alpha-Methyl-1H-benzotriazole-1-acetic acid
CID 2756596
2-(1H-1,2,3-benzotriazol-1-yl)acetohydrazide
CID 3859328

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-4-methylpentan-2-one?
The IUPAC name of 3-(benzotriazol-1-yl)-4-methylpentan-2-one (CID 3694223) is 3-(benzotriazol-1-yl)-4-methylpentan-2-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-4-methylpentan-2-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-4-methylpentan-2-one is CC(=O)C(C(C)C)n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-4-methylpentan-2-one?
The InChIKey is RZKYEBVLFCYGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(2)12(9(3)16)15-11-7-5-4-6-10(11)13-14-15/h4-8,12H,1-3H3.
What are the key properties of 3-(benzotriazol-1-yl)-4-methylpentan-2-one?
3-(benzotriazol-1-yl)-4-methylpentan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-4-methylpentan-2-one is sourced from PubChem (CID 3694223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).