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

C12H15N3O — CID 102580080

IUPAC1-(benzotriazol-1-yl)-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-9(2)7-10(16)8-15-12-6-4-3-5-11(12)13-14-15/h3-6,9H,7-8H2,1-2H3
InChIKeyQFWPWOHNSLNCDQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.05
Rot. Bonds4

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

1-(benzotriazol-1-yl)-4-methylpentan-2-one (PubChem CID 102580080) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-4-methylpentan-2-one
PubChem CID102580080
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(benzotriazol-1-yl)-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C12H15N3O/c1-9(2)7-10(16)8-15-12-6-4-3-5-11(12)13-14-15/h3-6,9H,7-8H2,1-2H3
InChIKeyQFWPWOHNSLNCDQ-UHFFFAOYSA-N
XLogP2.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylbenzotriazole
CID 25902
1H-Benzotriazole-1-propanoic acid
CID 563218
1H-Benzotriazol-1-ylacetic acid
CID 313450
1-Benzyl-1H-benzotriazole
CID 521212
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

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-4-methylpentan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-4-methylpentan-2-one (CID 102580080) is 1-(benzotriazol-1-yl)-4-methylpentan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-4-methylpentan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-4-methylpentan-2-one is CC(C)CC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-4-methylpentan-2-one?
The InChIKey is QFWPWOHNSLNCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(2)7-10(16)8-15-12-6-4-3-5-11(12)13-14-15/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-4-methylpentan-2-one?
1-(benzotriazol-1-yl)-4-methylpentan-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-4-methylpentan-2-one is sourced from PubChem (CID 102580080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).