5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C17H18N6O — CID 69454772

IUPAC5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESNCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C17H18N6O/c18-5-7-19-10-12-9-16-21-22-17(24)23(16)15-8-11(3-4-13(12)15)14-2-1-6-20-14/h1-4,6,8-9,19-20H,5,7,10,18H2,(H,22,24)
InChIKeyYFNPHEKWXODPOP-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.22
Rot. Bonds5

About 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69454772) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69454772
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESNCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12
InChIInChI=1S/C17H18N6O/c18-5-7-19-10-12-9-16-21-22-17(24)23(16)15-8-11(3-4-13(12)15)14-2-1-6-20-14/h1-4,6,8-9,19-20H,5,7,10,18H2,(H,22,24)
InChIKeyYFNPHEKWXODPOP-UHFFFAOYSA-N
XLogP1.22
TPSA104.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-8-(1h-Pyrrol-2-Yl)[1,2,4]triazolo[4,3-A]quinolin-1(2h)-One
CID 46934729
5-Methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2h)-one
CID 10333656
5-(Hydroxymethyl)-8-(1h-Pyrrol-2-Yl)-2h-[1,2,4]triazolo[4,3-A]quinolin-1-One
CID 57345538
5-(aminomethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 9993745
5-amino-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10355488
5-methyl-8-(pyridin-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865496
5-methyl-8-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865546
8-(1H-imidazol-4-yl)-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865547
5-[[(2-Hydroxyethyl)amino]methyl]-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 69453726
5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454072
N-[2-(methylamino)ethyl]-1-oxo-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
CID 69454819
5-[[2-(dimethylamino)ethylamino]methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454833

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69454772) is 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is NCCNCc1cc2n[nH]c(=O)n2c2cc(-c3ccc[nH]3)ccc12.
What is the InChIKey of 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is YFNPHEKWXODPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c18-5-7-19-10-12-9-16-21-22-17(24)23(16)15-8-11(3-4-13(12)15)14-2-1-6-20-14/h1-4,6,8-9,19-20H,5,7,10,18H2,(H,22,24).
What are the key properties of 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 322.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69454772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).