4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate

C21H21N5O2 — CID 142745892

IUPAC4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate
SMILESCc1nnc2c(NCCCCOC(=O)c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C21H21N5O2/c1-15-24-25-20-19(23-17-11-5-6-12-18(17)26(15)20)22-13-7-8-14-28-21(27)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,23)
InChIKeyQLNZHFQVPPGNBY-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.64
Rot. Bonds7

About 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate

4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate (PubChem CID 142745892) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate.

Molecular Properties

Compound Name4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate
PubChem CID142745892
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate
SMILESCc1nnc2c(NCCCCOC(=O)c3ccccc3)nc3ccccc3n12
InChIInChI=1S/C21H21N5O2/c1-15-24-25-20-19(23-17-11-5-6-12-18(17)26(15)20)22-13-7-8-14-28-21(27)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,23)
InChIKeyQLNZHFQVPPGNBY-UHFFFAOYSA-N
XLogP3.64
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate?
The IUPAC name of 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate (CID 142745892) is 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate.
What is the SMILES notation for 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate?
The canonical SMILES for 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate is Cc1nnc2c(NCCCCOC(=O)c3ccccc3)nc3ccccc3n12.
What is the InChIKey of 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate?
The InChIKey is QLNZHFQVPPGNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15-24-25-20-19(23-17-11-5-6-12-18(17)26(15)20)22-13-7-8-14-28-21(27)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,23).
What are the key properties of 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate?
4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl benzoate is sourced from PubChem (CID 142745892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).