4-nitro-1-propan-2-yltriazole

C5H8N4O2 — CID 4245308

IUPAC4-nitro-1-propan-2-yltriazole
SMILESCC(C)n1cc([N+](=O)[O-])nn1
InChIInChI=1S/C5H8N4O2/c1-4(2)8-3-5(6-7-8)9(10)11/h3-4H,1-2H3
InChIKeyAMNPCYBEXDHBTG-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.77
Rot. Bonds2

About 4-nitro-1-propan-2-yltriazole

4-nitro-1-propan-2-yltriazole (PubChem CID 4245308) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is 4-nitro-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-nitro-1-propan-2-yltriazole
PubChem CID4245308
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Name4-nitro-1-propan-2-yltriazole
SMILESCC(C)n1cc([N+](=O)[O-])nn1
InChIInChI=1S/C5H8N4O2/c1-4(2)8-3-5(6-7-8)9(10)11/h3-4H,1-2H3
InChIKeyAMNPCYBEXDHBTG-UHFFFAOYSA-N
XLogP0.77
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
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 4-nitro-1-propan-2-yltriazole?
The IUPAC name of 4-nitro-1-propan-2-yltriazole (CID 4245308) is 4-nitro-1-propan-2-yltriazole.
What is the SMILES notation for 4-nitro-1-propan-2-yltriazole?
The canonical SMILES for 4-nitro-1-propan-2-yltriazole is CC(C)n1cc([N+](=O)[O-])nn1.
What is the InChIKey of 4-nitro-1-propan-2-yltriazole?
The InChIKey is AMNPCYBEXDHBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-4(2)8-3-5(6-7-8)9(10)11/h3-4H,1-2H3.
What are the key properties of 4-nitro-1-propan-2-yltriazole?
4-nitro-1-propan-2-yltriazole has a molecular weight of 156.15 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propan-2-yltriazole is sourced from PubChem (CID 4245308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).