N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H9BrClF2N5 — CID 156537005

IUPACN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C16H9BrClF2N5/c1-24(10-3-8(17)2-9(19)4-10)15-11-5-13(20)12(18)6-14(11)25-7-21-23-16(25)22-15/h2-7H,1H3
InChIKeyDORHGVYHCQQYFG-UHFFFAOYSA-N
MW424.64 g/mol
LogP4.74
Rot. Bonds2

About N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537005) has the molecular formula C16H9BrClF2N5 and a molecular weight of 424.64 g/mol. Its IUPAC name is N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537005
Molecular FormulaC16H9BrClF2N5
Molecular Weight424.64 g/mol
Exact Mass422.97
IUPAC NameN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C16H9BrClF2N5/c1-24(10-3-8(17)2-9(19)4-10)15-11-5-13(20)12(18)6-14(11)25-7-21-23-16(25)22-15/h2-7H,1H3
InChIKeyDORHGVYHCQQYFG-UHFFFAOYSA-N
XLogP4.74
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537005) is N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cc(F)cc(Br)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DORHGVYHCQQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF2N5/c1-24(10-3-8(17)2-9(19)4-10)15-11-5-13(20)12(18)6-14(11)25-7-21-23-16(25)22-15/h2-7H,1H3.
What are the key properties of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 424.64 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).