2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C12H14N8O3 — CID 122195190

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H14N8O3/c21-10(8-19-9-15-12(16-19)20(22)23)17-4-6-18(7-5-17)11-13-2-1-3-14-11/h1-3,9H,4-8H2
InChIKeyKMUWPPZDTNJNHI-UHFFFAOYSA-N
MW318.30 g/mol
LogP-0.67
Rot. Bonds4

About 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 122195190) has the molecular formula C12H14N8O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID122195190
Molecular FormulaC12H14N8O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H14N8O3/c21-10(8-19-9-15-12(16-19)20(22)23)17-4-6-18(7-5-17)11-13-2-1-3-14-11/h1-3,9H,4-8H2
InChIKeyKMUWPPZDTNJNHI-UHFFFAOYSA-N
XLogP-0.67
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]pyrimidine;dihydrochloride
CID 72204175
1-(4-Pyrimidin-2-ylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 45809829
2-(2-Nitroimidazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 122195191
1-(4-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)-2-(1H-pyrazol-1-yl)ethanone
CID 76150617
1-[4-[4-(1,2,4-Triazol-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 172442318
2-(5-Propan-2-yltetrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56799788
1-[4-(pyrimidin-2-yl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 5190158
2-(2-Methyl-5-nitro-1h-imidazol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
CID 129843097
2-[4-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]pyrimidine
CID 72204176
1-[4-(6-Fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 126827253
Pyrazol-1-yl 4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 69520373
N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 118191266

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 122195190) is 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KMUWPPZDTNJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O3/c21-10(8-19-9-15-12(16-19)20(22)23)17-4-6-18(7-5-17)11-13-2-1-3-14-11/h1-3,9H,4-8H2.
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 318.30 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 122195190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).