2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C11H16F3N7O3 — CID 120813317

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H16F3N7O3/c12-11(13,14)8(19-3-1-15-2-4-19)5-16-9(22)6-20-7-17-10(18-20)21(23)24/h7-8,15H,1-6H2,(H,16,22)
InChIKeyXSYLNYKVGFXOGJ-UHFFFAOYSA-N
MW351.29 g/mol
LogP-0.86
Rot. Bonds6

About 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120813317) has the molecular formula C11H16F3N7O3 and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120813317
Molecular FormulaC11H16F3N7O3
Molecular Weight351.29 g/mol
Exact Mass351.13
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H16F3N7O3/c12-11(13,14)8(19-3-1-15-2-4-19)5-16-9(22)6-20-7-17-10(18-20)21(23)24/h7-8,15H,1-6H2,(H,16,22)
InChIKeyXSYLNYKVGFXOGJ-UHFFFAOYSA-N
XLogP-0.86
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
2-[3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120810872
2-(2-nitrophenoxy)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811752
4-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
2-(2-nitroanilino)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120810717
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812358
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811155
2-(2-oxo-1,3-thiazolidin-3-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120812587
2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811087
2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813654
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120813317) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is XSYLNYKVGFXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N7O3/c12-11(13,14)8(19-3-1-15-2-4-19)5-16-9(22)6-20-7-17-10(18-20)21(23)24/h7-8,15H,1-6H2,(H,16,22).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 351.29 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120813317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).