1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one

C16H15N3O2 — CID 58271079

IUPAC1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c1-21-15-9-5-2-6-12(15)10-11-16(20)19-14-8-4-3-7-13(14)17-18-19/h2-9H,10-11H2,1H3
InChIKeyZLNFNGGHNOJCBA-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.71
Rot. Bonds4

About 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one

1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one (PubChem CID 58271079) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
PubChem CID58271079
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c1-21-15-9-5-2-6-12(15)10-11-16(20)19-14-8-4-3-7-13(14)17-18-19/h2-9H,10-11H2,1H3
InChIKeyZLNFNGGHNOJCBA-UHFFFAOYSA-N
XLogP2.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
1-(benzotriazol-1-yl)-2-(2-fluorophenoxy)ethanone
CID 751346
1-imidazol-1-yl-3-(2-methoxyphenyl)propan-1-one
CID 82115600
3-(2-methoxyphenyl)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)propan-1-one
CID 16623449
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
1-(benzimidazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 3253388
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]acetamide
CID 8975811
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one (CID 58271079) is 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is ZLNFNGGHNOJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-15-9-5-2-6-12(15)10-11-16(20)19-14-8-4-3-7-13(14)17-18-19/h2-9H,10-11H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one?
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 58271079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).