4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline

C17H13BrN4O — CID 160646300

IUPAC4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline
SMILESCOc1ccc(Cn2nc3c(Br)nc4ccccc4c3n2)cc1
InChIInChI=1S/C17H13BrN4O/c1-23-12-8-6-11(7-9-12)10-22-20-15-13-4-2-3-5-14(13)19-17(18)16(15)21-22/h2-9H,10H2,1H3
InChIKeyRJVDSFDSWHNKMA-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.80
Rot. Bonds3

About 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline

4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline (PubChem CID 160646300) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline.

Molecular Properties

Compound Name4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline
PubChem CID160646300
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline
SMILESCOc1ccc(Cn2nc3c(Br)nc4ccccc4c3n2)cc1
InChIInChI=1S/C17H13BrN4O/c1-23-12-8-6-11(7-9-12)10-22-20-15-13-4-2-3-5-14(13)19-17(18)16(15)21-22/h2-9H,10H2,1H3
InChIKeyRJVDSFDSWHNKMA-UHFFFAOYSA-N
XLogP3.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline?
The IUPAC name of 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline (CID 160646300) is 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline.
What is the SMILES notation for 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline?
The canonical SMILES for 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline is COc1ccc(Cn2nc3c(Br)nc4ccccc4c3n2)cc1.
What is the InChIKey of 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline?
The InChIKey is RJVDSFDSWHNKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-23-12-8-6-11(7-9-12)10-22-20-15-13-4-2-3-5-14(13)19-17(18)16(15)21-22/h2-9H,10H2,1H3.
What are the key properties of 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline?
4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline has a molecular weight of 369.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methoxyphenyl)methyl]triazolo[4,5-c]quinoline is sourced from PubChem (CID 160646300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).