4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole

C9H16N4O2 — CID 69384534

IUPAC4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole
SMILESCC(C)Cc1nnn(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)5-8-9(13(14)15)12(7(3)4)11-10-8/h6-7H,5H2,1-4H3
InChIKeyGSEUHLKQDMXMMY-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.97
Rot. Bonds4

About 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole

4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole (PubChem CID 69384534) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole
PubChem CID69384534
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole
SMILESCC(C)Cc1nnn(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)5-8-9(13(14)15)12(7(3)4)11-10-8/h6-7H,5H2,1-4H3
InChIKeyGSEUHLKQDMXMMY-UHFFFAOYSA-N
XLogP1.97
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.97
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-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole?
The IUPAC name of 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole (CID 69384534) is 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole.
What is the SMILES notation for 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole?
The canonical SMILES for 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole is CC(C)Cc1nnn(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole?
The InChIKey is GSEUHLKQDMXMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)5-8-9(13(14)15)12(7(3)4)11-10-8/h6-7H,5H2,1-4H3.
What are the key properties of 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole?
4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole has a molecular weight of 212.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-5-nitro-1-propan-2-yltriazole is sourced from PubChem (CID 69384534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).