3-(benzotriazol-1-yl)-8-methoxyquinoline

C16H12N4O — CID 71027896

IUPAC3-(benzotriazol-1-yl)-8-methoxyquinoline
SMILESCOc1cccc2cc(-n3nnc4ccccc43)cnc12
InChIInChI=1S/C16H12N4O/c1-21-15-8-4-5-11-9-12(10-17-16(11)15)20-14-7-3-2-6-13(14)18-19-20/h2-10H,1H3
InChIKeyBEBXKYBHFOIADD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.98
Rot. Bonds2

About 3-(benzotriazol-1-yl)-8-methoxyquinoline

3-(benzotriazol-1-yl)-8-methoxyquinoline (PubChem CID 71027896) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-8-methoxyquinoline.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-8-methoxyquinoline
PubChem CID71027896
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(benzotriazol-1-yl)-8-methoxyquinoline
SMILESCOc1cccc2cc(-n3nnc4ccccc43)cnc12
InChIInChI=1S/C16H12N4O/c1-21-15-8-4-5-11-9-12(10-17-16(11)15)20-14-7-3-2-6-13(14)18-19-20/h2-10H,1H3
InChIKeyBEBXKYBHFOIADD-UHFFFAOYSA-N
XLogP2.98
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-8-methoxyquinoline?
The IUPAC name of 3-(benzotriazol-1-yl)-8-methoxyquinoline (CID 71027896) is 3-(benzotriazol-1-yl)-8-methoxyquinoline.
What is the SMILES notation for 3-(benzotriazol-1-yl)-8-methoxyquinoline?
The canonical SMILES for 3-(benzotriazol-1-yl)-8-methoxyquinoline is COc1cccc2cc(-n3nnc4ccccc43)cnc12.
What is the InChIKey of 3-(benzotriazol-1-yl)-8-methoxyquinoline?
The InChIKey is BEBXKYBHFOIADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c1-21-15-8-4-5-11-9-12(10-17-16(11)15)20-14-7-3-2-6-13(14)18-19-20/h2-10H,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-8-methoxyquinoline?
3-(benzotriazol-1-yl)-8-methoxyquinoline has a molecular weight of 276.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-8-methoxyquinoline is sourced from PubChem (CID 71027896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).