benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone

C17H17N3O2 — CID 4937009

IUPACbenzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O2/c1-12(2)11-22-14-9-7-13(8-10-14)17(21)20-16-6-4-3-5-15(16)18-19-20/h3-10,12H,11H2,1-2H3
InChIKeyOGBBKJRYFHAMQK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.15
Rot. Bonds4

About benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone

benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone (PubChem CID 4937009) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
PubChem CID4937009
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namebenzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
SMILESCC(C)COc1ccc(C(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C17H17N3O2/c1-12(2)11-22-14-9-7-13(8-10-14)17(21)20-16-6-4-3-5-15(16)18-19-20/h3-10,12H,11H2,1-2H3
InChIKeyOGBBKJRYFHAMQK-UHFFFAOYSA-N
XLogP3.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
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benzotriazol-1-yl-[4-[5-(4-pentoxyphenyl)-5H-thiadiazol-2-yl]phenyl]methanone
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4-[(2R)-3-(benzotriazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 40563095
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone (CID 4937009) is benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone is CC(C)COc1ccc(C(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is OGBBKJRYFHAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12(2)11-22-14-9-7-13(8-10-14)17(21)20-16-6-4-3-5-15(16)18-19-20/h3-10,12H,11H2,1-2H3.
What are the key properties of benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone?
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 295.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 4937009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).