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

C4H5N5O3 — CID 1276712

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C4H5N5O3/c5-3(10)1-8-2-6-4(7-8)9(11)12/h2H,1H2,(H2,5,10)
InChIKeyLSLXQACWPYRWKG-UHFFFAOYSA-N
MW171.12 g/mol
LogP-1.33
Rot. Bonds3

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

2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 1276712) has the molecular formula C4H5N5O3 and a molecular weight of 171.12 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID1276712
Molecular FormulaC4H5N5O3
Molecular Weight171.12 g/mol
Exact Mass171.04
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C4H5N5O3/c5-3(10)1-8-2-6-4(7-8)9(11)12/h2H,1H2,(H2,5,10)
InChIKeyLSLXQACWPYRWKG-UHFFFAOYSA-N
XLogP-1.33
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-1.33
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)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 1276712) is 2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)acetamide is NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LSLXQACWPYRWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5O3/c5-3(10)1-8-2-6-4(7-8)9(11)12/h2H,1H2,(H2,5,10).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 171.12 g/mol, XLogP of -1.33, 3 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)acetamide is sourced from PubChem (CID 1276712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).