N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C13H13FN6O3 — CID 120882278

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C13H13FN6O3/c14-12-9-3-4-15-5-8(9)1-2-10(12)17-11(21)6-19-7-16-13(18-19)20(22)23/h1-2,7,15H,3-6H2,(H,17,21)
InChIKeyKFAPALKAFLLJDF-UHFFFAOYSA-N
MW320.28 g/mol
LogP0.61
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 120882278) has the molecular formula C13H13FN6O3 and a molecular weight of 320.28 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID120882278
Molecular FormulaC13H13FN6O3
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C13H13FN6O3/c14-12-9-3-4-15-5-8(9)1-2-10(12)17-11(21)6-19-7-16-13(18-19)20(22)23/h1-2,7,15H,3-6H2,(H,17,21)
InChIKeyKFAPALKAFLLJDF-UHFFFAOYSA-N
XLogP0.61
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120881017
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-pyrazol-1-ylacetamide
CID 120882854
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120882532
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120884197
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 120881996
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 120884039
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-N',N'-dipropylbutanediamide
CID 120883280
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 120882278) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is KFAPALKAFLLJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O3/c14-12-9-3-4-15-5-8(9)1-2-10(12)17-11(21)6-19-7-16-13(18-19)20(22)23/h1-2,7,15H,3-6H2,(H,17,21).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 320.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 120882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).