N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C16H20N6O3 — CID 122188142

IUPACN-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H20N6O3/c23-15(11-21-12-17-16(19-21)22(24)25)18-14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,18,23)
InChIKeyKIPDTGYELOXDIS-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.97
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 122188142) has the molecular formula C16H20N6O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID122188142
Molecular FormulaC16H20N6O3
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H20N6O3/c23-15(11-21-12-17-16(19-21)22(24)25)18-14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,18,23)
InChIKeyKIPDTGYELOXDIS-UHFFFAOYSA-N
XLogP0.97
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
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 N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 122188142) is N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is KIPDTGYELOXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c23-15(11-21-12-17-16(19-21)22(24)25)18-14-6-8-20(9-7-14)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,18,23).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 344.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 122188142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).