3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole

C4H5N7O2 — CID 137128077

IUPAC3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole
SMILESCC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H5N7O2/c1-2(7-10-5)3-6-4(9-8-3)11(12)13/h2H,1H3,(H,6,8,9)
InChIKeyPFWDXJNWEKIFET-UHFFFAOYSA-N
MW183.13 g/mol
LogP1.08
Rot. Bonds3

About 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole

3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole (PubChem CID 137128077) has the molecular formula C4H5N7O2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole
PubChem CID137128077
Molecular FormulaC4H5N7O2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole
SMILESCC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H5N7O2/c1-2(7-10-5)3-6-4(9-8-3)11(12)13/h2H,1H3,(H,6,8,9)
InChIKeyPFWDXJNWEKIFET-UHFFFAOYSA-N
XLogP1.08
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole (CID 137128077) is 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole is CC(N=[N+]=[N-])c1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole?
The InChIKey is PFWDXJNWEKIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N7O2/c1-2(7-10-5)3-6-4(9-8-3)11(12)13/h2H,1H3,(H,6,8,9).
What are the key properties of 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole?
3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole has a molecular weight of 183.13 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidoethyl)-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 137128077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).