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

C19H18BrN5O — CID 71153156

IUPAC8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccc(Br)cc4n23)c1
InChIInChI=1S/C19H18BrN5O/c1-3-4-7-26-15-8-13(10-21-11-15)19-24-23-18-12(2)22-16-6-5-14(20)9-17(16)25(18)19/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyAUJUNLOZUFGEGD-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.59
Rot. Bonds5

About 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 71153156) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID71153156
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCCCOc1cncc(-c2nnc3c(C)nc4ccc(Br)cc4n23)c1
InChIInChI=1S/C19H18BrN5O/c1-3-4-7-26-15-8-13(10-21-11-15)19-24-23-18-12(2)22-16-6-5-14(20)9-17(16)25(18)19/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyAUJUNLOZUFGEGD-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'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 71153156) is 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is CCCCOc1cncc(-c2nnc3c(C)nc4ccc(Br)cc4n23)c1.
What is the InChIKey of 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is AUJUNLOZUFGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c1-3-4-7-26-15-8-13(10-21-11-15)19-24-23-18-12(2)22-16-6-5-14(20)9-17(16)25(18)19/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?
8-bromo-1-(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 8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 71153156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).