1-(benzotriazol-1-yl)-5-methylhexan-3-one

C13H17N3O — CID 10376605

IUPAC1-(benzotriazol-1-yl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-10(2)9-11(17)7-8-16-13-6-4-3-5-12(13)14-15-16/h3-6,10H,7-9H2,1-2H3
InChIKeyZCXUAPPCFQIVJU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.44
Rot. Bonds5

About 1-(benzotriazol-1-yl)-5-methylhexan-3-one

1-(benzotriazol-1-yl)-5-methylhexan-3-one (PubChem CID 10376605) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-5-methylhexan-3-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-5-methylhexan-3-one
PubChem CID10376605
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(benzotriazol-1-yl)-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-10(2)9-11(17)7-8-16-13-6-4-3-5-12(13)14-15-16/h3-6,10H,7-9H2,1-2H3
InChIKeyZCXUAPPCFQIVJU-UHFFFAOYSA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.44
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
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
3-(Benzotriazol-1-yl)propanehydrazide
CID 949773
1-Ethylbenzotriazole
CID 27939
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
N'-acetyl-3-(benzotriazol-1-yl)propanehydrazide
CID 863091
2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
alpha-Methyl-1H-benzotriazole-1-acetic acid
CID 2756596
1-(Cyclopropylmethyl)-4-fluorobenzotriazole
CID 155514221

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-5-methylhexan-3-one?
The IUPAC name of 1-(benzotriazol-1-yl)-5-methylhexan-3-one (CID 10376605) is 1-(benzotriazol-1-yl)-5-methylhexan-3-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-5-methylhexan-3-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-5-methylhexan-3-one is CC(C)CC(=O)CCn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-5-methylhexan-3-one?
The InChIKey is ZCXUAPPCFQIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)9-11(17)7-8-16-13-6-4-3-5-12(13)14-15-16/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-5-methylhexan-3-one?
1-(benzotriazol-1-yl)-5-methylhexan-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-5-methylhexan-3-one is sourced from PubChem (CID 10376605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).