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

C17H13BrClF2N5 — CID 156800455

IUPACN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(Br)c1)c1cc(F)c(Cl)cc12
InChIInChI=1S/C17H13BrClF2N5/c1-24-8-26-15-7-13(19)14(21)6-12(15)16(22-17(26)23-24)25(2)11-4-9(18)3-10(20)5-11/h3-7H,8H2,1-2H3
InChIKeyAZSNVBMLRAIJDL-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.26
Rot. Bonds1

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

N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800455) has the molecular formula C17H13BrClF2N5 and a molecular weight of 440.68 g/mol. Its IUPAC name is N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800455
Molecular FormulaC17H13BrClF2N5
Molecular Weight440.68 g/mol
Exact Mass439.00
IUPAC NameN-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cc(F)cc(Br)c1)c1cc(F)c(Cl)cc12
InChIInChI=1S/C17H13BrClF2N5/c1-24-8-26-15-7-13(19)14(21)6-12(15)16(22-17(26)23-24)25(2)11-4-9(18)3-10(20)5-11/h3-7H,8H2,1-2H3
InChIKeyAZSNVBMLRAIJDL-UHFFFAOYSA-N
XLogP4.26
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.26
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,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800455) is N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[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,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(C)c1cc(F)cc(Br)c1)c1cc(F)c(Cl)cc12.
What is the InChIKey of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is AZSNVBMLRAIJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF2N5/c1-24-8-26-15-7-13(19)14(21)6-12(15)16(22-17(26)23-24)25(2)11-4-9(18)3-10(20)5-11/h3-7H,8H2,1-2H3.
What are the key properties of N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(3-bromo-5-fluorophenyl)-8-chloro-7-fluoro-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 440.68 g/mol, XLogP of 4.26, 1 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,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).