benzotriazol-1-yl-(4-butoxyphenyl)methanone

C17H17N3O2 — CID 4936110

IUPACbenzotriazol-1-yl-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O2/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-16-7-5-4-6-15(16)18-19-20/h4-11H,2-3,12H2,1H3
InChIKeyKRGVAUFAFOQEGB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.30
Rot. Bonds5

About benzotriazol-1-yl-(4-butoxyphenyl)methanone

benzotriazol-1-yl-(4-butoxyphenyl)methanone (PubChem CID 4936110) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-butoxyphenyl)methanone
PubChem CID4936110
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namebenzotriazol-1-yl-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O2/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-16-7-5-4-6-15(16)18-19-20/h4-11H,2-3,12H2,1H3
InChIKeyKRGVAUFAFOQEGB-UHFFFAOYSA-N
XLogP3.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
1H-benzotriazol-1-yl(3,5-dimethoxyphenyl)methanone
CID 743712
Methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
CID 659056
Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
Benzotriazol-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 743877
1-Propanone, 1-[4-[3-(1H-1,2,3-benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]-
CID 5295166
4-(4-Acetylphenoxy)-1-(benzotriazol-1-yl)butan-1-one
CID 2087132
1-[4-[3-(Benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 2917526
4-Methoxy-benzoic acid N'-{2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetyl}-hydrazide
CID 3229068
Benzotriazol-1-yl-(4-hydroxyphenyl)methanone
CID 3708210
3-(3-Benzotriazol-1-ylmethyl-4-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 5766646
N-(4-methoxyphenyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 1088599

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-butoxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-butoxyphenyl)methanone (CID 4936110) is benzotriazol-1-yl-(4-butoxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-butoxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl-(4-butoxyphenyl)methanone?
The InChIKey is KRGVAUFAFOQEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-16-7-5-4-6-15(16)18-19-20/h4-11H,2-3,12H2,1H3.
What are the key properties of benzotriazol-1-yl-(4-butoxyphenyl)methanone?
benzotriazol-1-yl-(4-butoxyphenyl)methanone has a molecular weight of 295.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-butoxyphenyl)methanone is sourced from PubChem (CID 4936110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).