N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H10BrClFN5 — CID 156536498

IUPACN-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(Br)ccc1F)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C16H10BrClFN5/c1-23(14-6-9(17)2-5-12(14)19)15-11-4-3-10(18)7-13(11)24-8-20-22-16(24)21-15/h2-8H,1H3
InChIKeyBYAVGOIWKIPITA-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.60
Rot. Bonds2

About N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536498) has the molecular formula C16H10BrClFN5 and a molecular weight of 406.65 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536498
Molecular FormulaC16H10BrClFN5
Molecular Weight406.65 g/mol
Exact Mass404.98
IUPAC NameN-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(Br)ccc1F)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C16H10BrClFN5/c1-23(14-6-9(17)2-5-12(14)19)15-11-4-3-10(18)7-13(11)24-8-20-22-16(24)21-15/h2-8H,1H3
InChIKeyBYAVGOIWKIPITA-UHFFFAOYSA-N
XLogP4.60
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536498) is N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(Br)ccc1F)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BYAVGOIWKIPITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFN5/c1-23(14-6-9(17)2-5-12(14)19)15-11-4-3-10(18)7-13(11)24-8-20-22-16(24)21-15/h2-8H,1H3.
What are the key properties of N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 406.65 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).