2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole

C7H14N4O2 — CID 69382482

IUPAC2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole
SMILESCCCC1N(CC)N=CN1[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-5-7-9(4-2)8-6-10(7)11(12)13/h6-7H,3-5H2,1-2H3
InChIKeyUXGHZNNCVZQDJK-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds4

About 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole

2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole (PubChem CID 69382482) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole
PubChem CID69382482
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole
SMILESCCCC1N(CC)N=CN1[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-5-7-9(4-2)8-6-10(7)11(12)13/h6-7H,3-5H2,1-2H3
InChIKeyUXGHZNNCVZQDJK-UHFFFAOYSA-N
XLogP0.89
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole (CID 69382482) is 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole is CCCC1N(CC)N=CN1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole?
The InChIKey is UXGHZNNCVZQDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-3-5-7-9(4-2)8-6-10(7)11(12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole?
2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole has a molecular weight of 186.21 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitro-3-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69382482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).