1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone

C15H13N3O2 — CID 14896987

IUPAC1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-11-6-8-12(9-7-11)20-10-15(19)18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3
InChIKeyGSIPIXBSPMWTFF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.46
Rot. Bonds3

About 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone

1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone (PubChem CID 14896987) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
PubChem CID14896987
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C15H13N3O2/c1-11-6-8-12(9-7-11)20-10-15(19)18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3
InChIKeyGSIPIXBSPMWTFF-UHFFFAOYSA-N
XLogP2.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzotriazol-1-yl)-2-(2-fluorophenoxy)ethanone
CID 751346
1-(benzotriazol-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 2321100
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
(3S)-3-amino-1-(benzotriazol-1-yl)pentane-1,4-dione
CID 121390098
2-(4-aminophenoxy)-1-(2-methylbenzimidazol-1-yl)ethanone
CID 84750974
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
1-(benzotriazol-1-yl)-3-(4-phenoxyphenoxy)propan-2-one
CID 102532112
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone (CID 14896987) is 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone?
The InChIKey is GSIPIXBSPMWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-6-8-12(9-7-11)20-10-15(19)18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone?
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone has a molecular weight of 267.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 14896987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).