2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine

C17H18N6O3 — CID 133374886

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
SMILESCCc1nc(C2CN(c3ccc([N+](=O)[O-])c4cnccc34)CCO2)n[nH]1
InChIInChI=1S/C17H18N6O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-26-15)13-3-4-14(23(24)25)12-9-18-6-5-11(12)13/h3-6,9,15H,2,7-8,10H2,1H3,(H,19,20,21)
InChIKeyXYGQXYOYLHEKSM-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.40
Rot. Bonds4

About 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine (PubChem CID 133374886) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
PubChem CID133374886
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
SMILESCCc1nc(C2CN(c3ccc([N+](=O)[O-])c4cnccc34)CCO2)n[nH]1
InChIInChI=1S/C17H18N6O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-26-15)13-3-4-14(23(24)25)12-9-18-6-5-11(12)13/h3-6,9,15H,2,7-8,10H2,1H3,(H,19,20,21)
InChIKeyXYGQXYOYLHEKSM-UHFFFAOYSA-N
XLogP2.40
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine
CID 133390002
4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 133374917
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
CID 78814709
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-pyrazin-2-ylmethanone
CID 96996948

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine (CID 133374886) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine is CCc1nc(C2CN(c3ccc([N+](=O)[O-])c4cnccc34)CCO2)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine?
The InChIKey is XYGQXYOYLHEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-2-16-19-17(21-20-16)15-10-22(7-8-26-15)13-3-4-14(23(24)25)12-9-18-6-5-11(12)13/h3-6,9,15H,2,7-8,10H2,1H3,(H,19,20,21).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine has a molecular weight of 354.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine is sourced from PubChem (CID 133374886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).