5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole

C6H8N4O2 — CID 167529750

IUPAC5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C6H8N4O2/c1-9-5(4-2-3-4)7-6(8-9)10(11)12/h4H,2-3H2,1H3
InChIKeyHQELTEIBMVVFKS-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.60
Rot. Bonds2

About 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole

5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole (PubChem CID 167529750) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole
PubChem CID167529750
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole
SMILESCn1nc([N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C6H8N4O2/c1-9-5(4-2-3-4)7-6(8-9)10(11)12/h4H,2-3H2,1H3
InChIKeyHQELTEIBMVVFKS-UHFFFAOYSA-N
XLogP0.60
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.60
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-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole (CID 167529750) is 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole is Cn1nc([N+](=O)[O-])nc1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole?
The InChIKey is HQELTEIBMVVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-9-5(4-2-3-4)7-6(8-9)10(11)12/h4H,2-3H2,1H3.
What are the key properties of 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole?
5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole has a molecular weight of 168.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-methyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 167529750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).