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

C15H12BrN3O — CID 139072726

IUPAC3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCn1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c16-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)17-18-19/h1-8H,9-10H2
InChIKeyXCPKIJHLVRWNIC-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.47
Rot. Bonds4

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

3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one (PubChem CID 139072726) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
PubChem CID139072726
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCn1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrN3O/c16-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)17-18-19/h1-8H,9-10H2
InChIKeyXCPKIJHLVRWNIC-UHFFFAOYSA-N
XLogP3.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
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CID 174283691
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
CID 118530723
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(4-bromophenyl)-3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propan-1-one
CID 84571654
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzotriazol-1-yl)propanoate
CID 5183286
acetic acid;1-octylbenzotriazole
CID 175150004
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one (CID 139072726) is 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one is O=C(CCn1nnc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one?
The InChIKey is XCPKIJHLVRWNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-12-7-5-11(6-8-12)15(20)9-10-19-14-4-2-1-3-13(14)17-18-19/h1-8H,9-10H2.
What are the key properties of 3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one?
3-(benzotriazol-1-yl)-1-(4-bromophenyl)propan-1-one has a molecular weight of 330.19 g/mol, XLogP of 3.47, 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-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 139072726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).