3-(benzotriazol-1-yl)-1-phenylpropan-1-one

C15H13N3O — CID 3759222

IUPAC3-(benzotriazol-1-yl)-1-phenylpropan-1-one
SMILESO=C(CCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H13N3O/c19-15(12-6-2-1-3-7-12)10-11-18-14-9-5-4-8-13(14)16-17-18/h1-9H,10-11H2
InChIKeyNBZSZRCZEUQMCL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.70
Rot. Bonds4

About 3-(benzotriazol-1-yl)-1-phenylpropan-1-one

3-(benzotriazol-1-yl)-1-phenylpropan-1-one (PubChem CID 3759222) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-phenylpropan-1-one
PubChem CID3759222
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-(benzotriazol-1-yl)-1-phenylpropan-1-one
SMILESO=C(CCn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H13N3O/c19-15(12-6-2-1-3-7-12)10-11-18-14-9-5-4-8-13(14)16-17-18/h1-9H,10-11H2
InChIKeyNBZSZRCZEUQMCL-UHFFFAOYSA-N
XLogP2.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
CID 139072726
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
acetic acid;1-octylbenzotriazole
CID 175150004
2-(benzotriazol-1-yl)-1-(4-phosphanylphenyl)ethanone
CID 174283691
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
CID 4564870
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 1172876

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-phenylpropan-1-one (CID 3759222) is 3-(benzotriazol-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-phenylpropan-1-one is O=C(CCn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-phenylpropan-1-one?
The InChIKey is NBZSZRCZEUQMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c19-15(12-6-2-1-3-7-12)10-11-18-14-9-5-4-8-13(14)16-17-18/h1-9H,10-11H2.
What are the key properties of 3-(benzotriazol-1-yl)-1-phenylpropan-1-one?
3-(benzotriazol-1-yl)-1-phenylpropan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 3759222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).