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

C12H13N5O3 — CID 690247

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCc1ccccc1
InChIInChI=1S/C12H13N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,18)
InChIKeyAGXFMSVEPSNBAN-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.55
Rot. Bonds6

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 690247) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID690247
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCCc1ccccc1
InChIInChI=1S/C12H13N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,18)
InChIKeyAGXFMSVEPSNBAN-UHFFFAOYSA-N
XLogP0.55
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide (CID 690247) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCCc1ccccc1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is AGXFMSVEPSNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(8-16-9-14-12(15-16)17(19)20)13-7-6-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,18).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 275.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 690247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).