4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol

C14H18N6O — CID 142406709

IUPAC4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
SMILESCc1nnc2c(NCCCCN)nc3cc(O)ccc3n12
InChIInChI=1S/C14H18N6O/c1-9-18-19-14-13(16-7-3-2-6-15)17-11-8-10(21)4-5-12(11)20(9)14/h4-5,8,21H,2-3,6-7,15H2,1H3,(H,16,17)
InChIKeyWULXMXDFDNLBPS-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.44
Rot. Bonds5

About 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol

4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol (PubChem CID 142406709) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol.

Molecular Properties

Compound Name4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
PubChem CID142406709
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
SMILESCc1nnc2c(NCCCCN)nc3cc(O)ccc3n12
InChIInChI=1S/C14H18N6O/c1-9-18-19-14-13(16-7-3-2-6-15)17-11-8-10(21)4-5-12(11)20(9)14/h4-5,8,21H,2-3,6-7,15H2,1H3,(H,16,17)
InChIKeyWULXMXDFDNLBPS-UHFFFAOYSA-N
XLogP1.44
TPSA101.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
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-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol?
The IUPAC name of 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol (CID 142406709) is 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol.
What is the SMILES notation for 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol?
The canonical SMILES for 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol is Cc1nnc2c(NCCCCN)nc3cc(O)ccc3n12.
What is the InChIKey of 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol?
The InChIKey is WULXMXDFDNLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-9-18-19-14-13(16-7-3-2-6-15)17-11-8-10(21)4-5-12(11)20(9)14/h4-5,8,21H,2-3,6-7,15H2,1H3,(H,16,17).
What are the key properties of 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol?
4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol has a molecular weight of 286.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol is sourced from PubChem (CID 142406709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).