N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H9N5O5 — CID 749659

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H9N5O5/c17-10(4-15-5-12-11(14-15)16(18)19)13-7-1-2-8-9(3-7)21-6-20-8/h1-3,5H,4,6H2,(H,13,17)
InChIKeyIPRWRZFHCCYJKO-UHFFFAOYSA-N
MW291.22 g/mol
LogP0.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749659) has the molecular formula C11H9N5O5 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749659
Molecular FormulaC11H9N5O5
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H9N5O5/c17-10(4-15-5-12-11(14-15)16(18)19)13-7-1-2-8-9(3-7)21-6-20-8/h1-3,5H,4,6H2,(H,13,17)
InChIKeyIPRWRZFHCCYJKO-UHFFFAOYSA-N
XLogP0.55
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749659) is N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is IPRWRZFHCCYJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O5/c17-10(4-15-5-12-11(14-15)16(18)19)13-7-1-2-8-9(3-7)21-6-20-8/h1-3,5H,4,6H2,(H,13,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 291.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).