1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

C17H17N3O3 — CID 799262

IUPAC1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O3/c1-12(21)13-6-8-15(9-7-13)23-11-14(22)10-20-17-5-3-2-4-16(17)18-19-20/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1
InChIKeyLUYKGTSKGPXRPZ-CQSZACIVSA-N
MW311.34 g/mol
LogP2.07
Rot. Bonds6

About 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone

1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 799262) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID799262
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O3/c1-12(21)13-6-8-15(9-7-13)23-11-14(22)10-20-17-5-3-2-4-16(17)18-19-20/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1
InChIKeyLUYKGTSKGPXRPZ-CQSZACIVSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
(2S)-1-(benzotriazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 879163
(2R)-1-(benzotriazol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 7375720
(2S)-1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1323017
(2R)-1-(benzotriazol-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 769663
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42890527
3-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 24562597
2-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]-N-phenylbenzamide
CID 6984025
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
1-[4-[2-hydroxy-3-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropoxy]phenyl]ethanone
CID 51223254
1-[4-[3-(5,6-dimethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 17472921

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone (CID 799262) is 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OC[C@H](O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is LUYKGTSKGPXRPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12(21)13-6-8-15(9-7-13)23-11-14(22)10-20-17-5-3-2-4-16(17)18-19-20/h2-9,14,22H,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 311.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 799262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).