3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one

C16H15N3O2 — CID 86078189

IUPAC3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O2/c1-21-13-8-6-12(7-9-13)16(20)10-11-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3
InChIKeyTYIPBHJJMHVJQJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.71
Rot. Bonds5

About 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one

3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 86078189) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
PubChem CID86078189
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCn2nnc3ccccc32)cc1
InChIInChI=1S/C16H15N3O2/c1-21-13-8-6-12(7-9-13)16(20)10-11-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3
InChIKeyTYIPBHJJMHVJQJ-UHFFFAOYSA-N
XLogP2.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methoxybenzoyl)-1H-benzotriazole
CID 710644
Methyl 4-[3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoate
CID 659056
Benzotriazol-1-yl-(3,4-dimethoxyphenyl)methanone
CID 743706
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
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
3-(3-Benzotriazol-1-ylmethyl-4-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 5766646
(4-Methoxyphenyl)-[2-methyl-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]methanone
CID 9998752
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
1-Benzotriazol-1-yl-3-(4-octylphenoxy)propan-2-one
CID 46230537

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one (CID 86078189) is 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCn2nnc3ccccc32)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is TYIPBHJJMHVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-13-8-6-12(7-9-13)16(20)10-11-19-15-5-3-2-4-14(15)17-18-19/h2-9H,10-11H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one?
3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 86078189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).