7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

C19H18BrN5O — CID 123340752

IUPAC7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCCOc1cncc(-c2c(Br)ccc3c2nc(C)c2nncn23)c1
InChIInChI=1S/C19H18BrN5O/c1-3-4-7-26-14-8-13(9-21-10-14)17-15(20)5-6-16-18(17)23-12(2)19-24-22-11-25(16)19/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyXISRXWNWSMGGNL-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.59
Rot. Bonds5

About 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 123340752) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID123340752
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCCOc1cncc(-c2c(Br)ccc3c2nc(C)c2nncn23)c1
InChIInChI=1S/C19H18BrN5O/c1-3-4-7-26-14-8-13(9-21-10-14)17-15(20)5-6-16-18(17)23-12(2)19-24-22-11-25(16)19/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyXISRXWNWSMGGNL-UHFFFAOYSA-N
XLogP4.59
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Related Compounds

8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71153156
8-bromo-6-(2-chloro-5-propoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 123270888
4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholine
CID 71153408
5-butoxypyridine-3-carbaldehyde
CID 89111461
4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium
CID 117071796
2-bromo-5-butoxypyridine
CID 87199523
3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
CID 115394412
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
CID 102108778
1-(5-butoxy-3-pyridinyl)piperazine
CID 22478494
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 123340752) is 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is CCCCOc1cncc(-c2c(Br)ccc3c2nc(C)c2nncn23)c1.
What is the InChIKey of 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is XISRXWNWSMGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-3-4-7-26-14-8-13(9-21-10-14)17-15(20)5-6-16-18(17)23-12(2)19-24-22-11-25(16)19/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 412.29 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 123340752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).