1,4-diethyl-5-nitrotriazole

C6H10N4O2 — CID 69383319

IUPAC1,4-diethyl-5-nitrotriazole
SMILESCCc1nnn(CC)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-3-5-6(10(11)12)9(4-2)8-7-5/h3-4H2,1-2H3
InChIKeyDFAIGUBCENKSMR-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.77
Rot. Bonds3

About 1,4-diethyl-5-nitrotriazole

1,4-diethyl-5-nitrotriazole (PubChem CID 69383319) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1,4-diethyl-5-nitrotriazole.

Molecular Properties

Compound Name1,4-diethyl-5-nitrotriazole
PubChem CID69383319
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name1,4-diethyl-5-nitrotriazole
SMILESCCc1nnn(CC)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-3-5-6(10(11)12)9(4-2)8-7-5/h3-4H2,1-2H3
InChIKeyDFAIGUBCENKSMR-UHFFFAOYSA-N
XLogP0.77
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.77
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 1,4-diethyl-5-nitrotriazole?
The IUPAC name of 1,4-diethyl-5-nitrotriazole (CID 69383319) is 1,4-diethyl-5-nitrotriazole.
What is the SMILES notation for 1,4-diethyl-5-nitrotriazole?
The canonical SMILES for 1,4-diethyl-5-nitrotriazole is CCc1nnn(CC)c1[N+](=O)[O-].
What is the InChIKey of 1,4-diethyl-5-nitrotriazole?
The InChIKey is DFAIGUBCENKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-3-5-6(10(11)12)9(4-2)8-7-5/h3-4H2,1-2H3.
What are the key properties of 1,4-diethyl-5-nitrotriazole?
1,4-diethyl-5-nitrotriazole has a molecular weight of 170.17 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-5-nitrotriazole is sourced from PubChem (CID 69383319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).