4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole

C6H9Cl3N4O2 — CID 69385667

IUPAC4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(6(7,8)9)11(3-10-12)13(14)15/h3-5H,1-2H3
InChIKeyKACNBZIMAMYKHN-UHFFFAOYSA-N
MW275.52 g/mol
LogP1.84
Rot. Bonds2

About 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole

4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69385667) has the molecular formula C6H9Cl3N4O2 and a molecular weight of 275.52 g/mol. Its IUPAC name is 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69385667
Molecular FormulaC6H9Cl3N4O2
Molecular Weight275.52 g/mol
Exact Mass273.98
IUPAC Name4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCC(C)N1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(6(7,8)9)11(3-10-12)13(14)15/h3-5H,1-2H3
InChIKeyKACNBZIMAMYKHN-UHFFFAOYSA-N
XLogP1.84
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole (CID 69385667) is 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole is CC(C)N1N=CN([N+](=O)[O-])C1C(Cl)(Cl)Cl.
What is the InChIKey of 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is KACNBZIMAMYKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl3N4O2/c1-4(2)12-5(6(7,8)9)11(3-10-12)13(14)15/h3-5H,1-2H3.
What are the key properties of 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole?
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 275.52 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69385667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).