benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone

C16H14BrN3O2 — CID 17355156

IUPACbenzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C16H14BrN3O2/c1-10(2)22-15-8-7-11(9-12(15)17)16(21)20-14-6-4-3-5-13(14)18-19-20/h3-10H,1-2H3
InChIKeyHJXNWUNZQGQXJG-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.67
Rot. Bonds3

About benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone

benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone (PubChem CID 17355156) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone
PubChem CID17355156
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Namebenzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C16H14BrN3O2/c1-10(2)22-15-8-7-11(9-12(15)17)16(21)20-14-6-4-3-5-13(14)18-19-20/h3-10H,1-2H3
InChIKeyHJXNWUNZQGQXJG-UHFFFAOYSA-N
XLogP3.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
benzotriazol-1-yl-[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]phenyl]methanone
CID 102229671
[2-(benzotriazole-1-carbonyl)-4,6-dibromophenyl] acetate
CID 4636234
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
benzotriazol-1-yl-[4-(diethylamino)phenyl]methanone
CID 690503
3-bromo-4-propan-2-yloxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150992
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 156773387
benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
CID 4955702
benzotriazol-1-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 1287646
methyl 6-(benzotriazole-1-carbonyl)pyridine-2-carboxylate
CID 121304473

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone (CID 17355156) is benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(C(=O)n2nnc3ccccc32)cc1Br.
What is the InChIKey of benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone?
The InChIKey is HJXNWUNZQGQXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-10(2)22-15-8-7-11(9-12(15)17)16(21)20-14-6-4-3-5-13(14)18-19-20/h3-10H,1-2H3.
What are the key properties of benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone?
benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone has a molecular weight of 360.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 17355156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).