5-methyl-4-nitro-1-propyltriazole

C6H10N4O2 — CID 69383239

IUPAC5-methyl-4-nitro-1-propyltriazole
SMILESCCCn1nnc([N+](=O)[O-])c1C
InChIInChI=1S/C6H10N4O2/c1-3-4-9-5(2)6(7-8-9)10(11)12/h3-4H2,1-2H3
InChIKeyWFXDLGDYGDNDCX-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.90
Rot. Bonds3

About 5-methyl-4-nitro-1-propyltriazole

5-methyl-4-nitro-1-propyltriazole (PubChem CID 69383239) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-methyl-4-nitro-1-propyltriazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1-propyltriazole
PubChem CID69383239
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name5-methyl-4-nitro-1-propyltriazole
SMILESCCCn1nnc([N+](=O)[O-])c1C
InChIInChI=1S/C6H10N4O2/c1-3-4-9-5(2)6(7-8-9)10(11)12/h3-4H2,1-2H3
InChIKeyWFXDLGDYGDNDCX-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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 5-methyl-4-nitro-1-propyltriazole?
The IUPAC name of 5-methyl-4-nitro-1-propyltriazole (CID 69383239) is 5-methyl-4-nitro-1-propyltriazole.
What is the SMILES notation for 5-methyl-4-nitro-1-propyltriazole?
The canonical SMILES for 5-methyl-4-nitro-1-propyltriazole is CCCn1nnc([N+](=O)[O-])c1C.
What is the InChIKey of 5-methyl-4-nitro-1-propyltriazole?
The InChIKey is WFXDLGDYGDNDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-3-4-9-5(2)6(7-8-9)10(11)12/h3-4H2,1-2H3.
What are the key properties of 5-methyl-4-nitro-1-propyltriazole?
5-methyl-4-nitro-1-propyltriazole has a molecular weight of 170.17 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1-propyltriazole is sourced from PubChem (CID 69383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).