5-nitro-1-propyltriazole-4-carbonitrile

C6H7N5O2 — CID 69384284

IUPAC5-nitro-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N5O2/c1-2-3-10-6(11(12)13)5(4-7)8-9-10/h2-3H2,1H3
InChIKeyVNCAMUHFHDAMGD-UHFFFAOYSA-N
MW181.16 g/mol
LogP0.47
Rot. Bonds3

About 5-nitro-1-propyltriazole-4-carbonitrile

5-nitro-1-propyltriazole-4-carbonitrile (PubChem CID 69384284) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 5-nitro-1-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-nitro-1-propyltriazole-4-carbonitrile
PubChem CID69384284
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name5-nitro-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N5O2/c1-2-3-10-6(11(12)13)5(4-7)8-9-10/h2-3H2,1H3
InChIKeyVNCAMUHFHDAMGD-UHFFFAOYSA-N
XLogP0.47
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-nitro-1-propyltriazole-4-carbonitrile?
The IUPAC name of 5-nitro-1-propyltriazole-4-carbonitrile (CID 69384284) is 5-nitro-1-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-nitro-1-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-nitro-1-propyltriazole-4-carbonitrile is CCCn1nnc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-propyltriazole-4-carbonitrile?
The InChIKey is VNCAMUHFHDAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-2-3-10-6(11(12)13)5(4-7)8-9-10/h2-3H2,1H3.
What are the key properties of 5-nitro-1-propyltriazole-4-carbonitrile?
5-nitro-1-propyltriazole-4-carbonitrile has a molecular weight of 181.16 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-propyltriazole-4-carbonitrile is sourced from PubChem (CID 69384284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).