1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole

C7H9BrF3N3 — CID 64756887

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CC(Br)C(F)(F)F)n1
InChIInChI=1S/C7H9BrF3N3/c1-4-12-5(2)14(13-4)3-6(8)7(9,10)11/h6H,3H2,1-2H3
InChIKeyMBLMTAHMWATLOZ-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.22
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole

1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 64756887) has the molecular formula C7H9BrF3N3 and a molecular weight of 272.07 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID64756887
Molecular FormulaC7H9BrF3N3
Molecular Weight272.07 g/mol
Exact Mass270.99
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CC(Br)C(F)(F)F)n1
InChIInChI=1S/C7H9BrF3N3/c1-4-12-5(2)14(13-4)3-6(8)7(9,10)11/h6H,3H2,1-2H3
InChIKeyMBLMTAHMWATLOZ-UHFFFAOYSA-N
XLogP2.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole (CID 64756887) is 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(CC(Br)C(F)(F)F)n1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is MBLMTAHMWATLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3/c1-4-12-5(2)14(13-4)3-6(8)7(9,10)11/h6H,3H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole?
1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 272.07 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 64756887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).