3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

C8H9BrF3N3 — CID 115399146

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C8H9BrF3N3/c9-4-7-14-13-6(3-8(10,11)12)15(7)5-1-2-5/h5H,1-4H2
InChIKeyLMOHDJMIQXJYJK-UHFFFAOYSA-N
MW284.08 g/mol
LogP2.61
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 115399146) has the molecular formula C8H9BrF3N3 and a molecular weight of 284.08 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID115399146
Molecular FormulaC8H9BrF3N3
Molecular Weight284.08 g/mol
Exact Mass282.99
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFC(F)(F)Cc1nnc(CBr)n1C1CC1
InChIInChI=1S/C8H9BrF3N3/c9-4-7-14-13-6(3-8(10,11)12)15(7)5-1-2-5/h5H,1-4H2
InChIKeyLMOHDJMIQXJYJK-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
3-Bromo-1-cyclopropyl-5-(difluoromethyl)-1H-1,2,4-triazole
CID 166585364
3-(Difluoromethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 176773653
4-Butan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811638
3-Chloro-5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385163
1-(2-Bromo-3,3,3-trifluoropropyl)-3,5-diethyl-1,2,4-triazole
CID 65700512
3-(Bromomethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213701
3-(Bromomethyl)-4-cyclopropyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213703

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 115399146) is 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is FC(F)(F)Cc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is LMOHDJMIQXJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3/c9-4-7-14-13-6(3-8(10,11)12)15(7)5-1-2-5/h5H,1-4H2.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 284.08 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).