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

C10H15N5O3 — CID 9419997

IUPAC1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C10H15N5O3/c1-8-2-4-13(5-3-8)9(16)6-14-7-11-10(12-14)15(17)18/h7-8H,2-6H2,1H3
InChIKeyUIFFHJTYZUSCST-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.44
Rot. Bonds3

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

1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 9419997) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID9419997
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C10H15N5O3/c1-8-2-4-13(5-3-8)9(16)6-14-7-11-10(12-14)15(17)18/h7-8H,2-6H2,1H3
InChIKeyUIFFHJTYZUSCST-UHFFFAOYSA-N
XLogP0.44
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-Cyclohexyl-N-methyl-2-(3-nitro-[1,2,4]triazol-1-yl)-acetamide
CID 749658
N,N-diethyl-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 1251327
1-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195195
1-(Azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 749652
2-(3-Nitro-1,2,4-triazol-1-yl)-1-piperidin-1-ylethanone
CID 815414
3-nitro-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-1,2,4-triazole
CID 336821
Cyclopropyl-[4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]methanone
CID 72204562
2-(1H-1,2,4-triazol-1-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 126855033
N-butyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 133598680
1-Piperidin-1-yl-2-(1,2,4-triazol-1-yl)ethanone
CID 13036593
1-(4-Acetylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58664373
2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 940075

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 9419997) is 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is CC1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is UIFFHJTYZUSCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c1-8-2-4-13(5-3-8)9(16)6-14-7-11-10(12-14)15(17)18/h7-8H,2-6H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 253.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9419997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).