furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone

C12H14N6O4 — CID 3735386

IUPACfuran-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H14N6O4/c1-15-12(13-11(14-15)18(20)21)17-6-4-16(5-7-17)10(19)9-3-2-8-22-9/h2-3,8H,4-7H2,1H3
InChIKeyQJGZZWIJUZMMSJ-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.28
Rot. Bonds3

About furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone

furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone (PubChem CID 3735386) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
PubChem CID3735386
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Namefuran-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H14N6O4/c1-15-12(13-11(14-15)18(20)21)17-6-4-16(5-7-17)10(19)9-3-2-8-22-9/h2-3,8H,4-7H2,1H3
InChIKeyQJGZZWIJUZMMSJ-UHFFFAOYSA-N
XLogP0.28
TPSA110.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.28
H-Bond Donors ≤ 50
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

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CID 133451181
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furan-2-yl-[4-(5-nitropyridin-1-ium-2-yl)piperazin-1-yl]methanone
CID 7456671
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
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CID 3464839
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furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
furan-2-yl-[4-(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 171358351
[4-[6-(2-bromophenoxy)-5-nitropyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3801431
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
furan-2-yl-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone (CID 3735386) is furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone is Cn1nc([N+](=O)[O-])nc1N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
The InChIKey is QJGZZWIJUZMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4/c1-15-12(13-11(14-15)18(20)21)17-6-4-16(5-7-17)10(19)9-3-2-8-22-9/h2-3,8H,4-7H2,1H3.
What are the key properties of furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone?
furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone has a molecular weight of 306.28 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 3735386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).