8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

C19H16BrClN4O — CID 123270888

IUPAC8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCOc1ccc(Cl)c(-c2cc(Br)cc3c2nc(C)c2nncn23)c1
InChIInChI=1S/C19H16BrClN4O/c1-3-6-26-13-4-5-16(21)14(9-13)15-7-12(20)8-17-18(15)23-11(2)19-24-22-10-25(17)19/h4-5,7-10H,3,6H2,1-2H3
InChIKeyTWBDYEZFFJYQLL-UHFFFAOYSA-N
MW431.72 g/mol
LogP5.46
Rot. Bonds4

About 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 123270888) has the molecular formula C19H16BrClN4O and a molecular weight of 431.72 g/mol. Its IUPAC name is 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID123270888
Molecular FormulaC19H16BrClN4O
Molecular Weight431.72 g/mol
Exact Mass430.02
IUPAC Name8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCOc1ccc(Cl)c(-c2cc(Br)cc3c2nc(C)c2nncn23)c1
InChIInChI=1S/C19H16BrClN4O/c1-3-6-26-13-4-5-16(21)14(9-13)15-7-12(20)8-17-18(15)23-11(2)19-24-22-10-25(17)19/h4-5,7-10H,3,6H2,1-2H3
InChIKeyTWBDYEZFFJYQLL-UHFFFAOYSA-N
XLogP5.46
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 123270888) is 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is CCCOc1ccc(Cl)c(-c2cc(Br)cc3c2nc(C)c2nncn23)c1.
What is the InChIKey of 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is TWBDYEZFFJYQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O/c1-3-6-26-13-4-5-16(21)14(9-13)15-7-12(20)8-17-18(15)23-11(2)19-24-22-10-25(17)19/h4-5,7-10H,3,6H2,1-2H3.
What are the key properties of 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 431.72 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 123270888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).