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

C7H14N4O2 — CID 69383117

IUPAC4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC)C1[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-5-10-7(11(12)13)9(4-2)6-8-10/h6-7H,3-5H2,1-2H3
InChIKeyZJKUBQVEXANWOZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.54
Rot. Bonds4

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

4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole (PubChem CID 69383117) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole
PubChem CID69383117
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(CC)C1[N+](=O)[O-]
InChIInChI=1S/C7H14N4O2/c1-3-5-10-7(11(12)13)9(4-2)6-8-10/h6-7H,3-5H2,1-2H3
InChIKeyZJKUBQVEXANWOZ-UHFFFAOYSA-N
XLogP0.54
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole (CID 69383117) is 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(CC)C1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole?
The InChIKey is ZJKUBQVEXANWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-3-5-10-7(11(12)13)9(4-2)6-8-10/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole?
4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole has a molecular weight of 186.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).