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

C7H11N5O3 — CID 3104817

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H11N5O3/c1-2-3-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13)
InChIKeyYBIIERKBNVTUCB-UHFFFAOYSA-N
MW213.20 g/mol
LogP-0.29
Rot. Bonds5

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide (PubChem CID 3104817) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide
PubChem CID3104817
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C7H11N5O3/c1-2-3-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13)
InChIKeyYBIIERKBNVTUCB-UHFFFAOYSA-N
XLogP-0.29
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-0.29
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-propylacetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide (CID 3104817) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide is CCCNC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide?
The InChIKey is YBIIERKBNVTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c1-2-3-8-6(13)4-11-5-9-7(10-11)12(14)15/h5H,2-4H2,1H3,(H,8,13).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-propylacetamide has a molecular weight of 213.20 g/mol, XLogP of -0.29, 5 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-propylacetamide is sourced from PubChem (CID 3104817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).