1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C12H16N6O4 — CID 122195195

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H16N6O4/c19-10(7-17-8-13-12(14-17)18(21)22)15-3-5-16(6-4-15)11(20)9-1-2-9/h8-9H,1-7H2
InChIKeyWHDJBYFGWJIHAD-UHFFFAOYSA-N
MW308.30 g/mol
LogP-0.73
Rot. Bonds4

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 122195195) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID122195195
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H16N6O4/c19-10(7-17-8-13-12(14-17)18(21)22)15-3-5-16(6-4-15)11(20)9-1-2-9/h8-9H,1-7H2
InChIKeyWHDJBYFGWJIHAD-UHFFFAOYSA-N
XLogP-0.73
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 122195195) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is WHDJBYFGWJIHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4/c19-10(7-17-8-13-12(14-17)18(21)22)15-3-5-16(6-4-15)11(20)9-1-2-9/h8-9H,1-7H2.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 308.30 g/mol, XLogP of -0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 122195195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).