8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

C18H14BrN5 — CID 156557584

IUPAC8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESBrc1ccc2c(N3CCCc4ccccc43)nc3nncn3c2c1
InChIInChI=1S/C18H14BrN5/c19-13-7-8-14-16(10-13)24-11-20-22-18(24)21-17(14)23-9-3-5-12-4-1-2-6-15(12)23/h1-2,4,6-8,10-11H,3,5,9H2
InChIKeyUCARWVLFVLLEGI-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.12
Rot. Bonds1

About 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline

8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557584) has the molecular formula C18H14BrN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557584
Molecular FormulaC18H14BrN5
Molecular Weight380.25 g/mol
Exact Mass379.04
IUPAC Name8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
SMILESBrc1ccc2c(N3CCCc4ccccc43)nc3nncn3c2c1
InChIInChI=1S/C18H14BrN5/c19-13-7-8-14-16(10-13)24-11-20-22-18(24)21-17(14)23-9-3-5-12-4-1-2-6-15(12)23/h1-2,4,6-8,10-11H,3,5,9H2
InChIKeyUCARWVLFVLLEGI-UHFFFAOYSA-N
XLogP4.12
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557584) is 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is Brc1ccc2c(N3CCCc4ccccc43)nc3nncn3c2c1.
What is the InChIKey of 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is UCARWVLFVLLEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5/c19-13-7-8-14-16(10-13)24-11-20-22-18(24)21-17(14)23-9-3-5-12-4-1-2-6-15(12)23/h1-2,4,6-8,10-11H,3,5,9H2.
What are the key properties of 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline?
8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 380.25 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).