3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C7H7BrF5N3 — CID 115399626

IUPAC3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7BrF5N3/c1-2-16-4(3-8)14-15-5(16)6(9,10)7(11,12)13/h2-3H2,1H3
InChIKeyWQZMXVDQHKLIEC-UHFFFAOYSA-N
MW308.05 g/mol
LogP2.85
Rot. Bonds3

About 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 115399626) has the molecular formula C7H7BrF5N3 and a molecular weight of 308.05 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID115399626
Molecular FormulaC7H7BrF5N3
Molecular Weight308.05 g/mol
Exact Mass306.97
IUPAC Name3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7BrF5N3/c1-2-16-4(3-8)14-15-5(16)6(9,10)7(11,12)13/h2-3H2,1H3
InChIKeyWQZMXVDQHKLIEC-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.05
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-ethyl-5-(2-methoxypropan-2-yl)-1,2,4-triazole
CID 103022922
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
[4-(2-methoxyethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592780
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
[4-ethyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396743
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-4-tert-butyl-5-(2-methylbutan-2-yl)-1,2,4-triazole
CID 115399324
3-(bromomethyl)-4-ethyl-5-(2,4,4-trimethylpentyl)-1,2,4-triazole
CID 115399568
[4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115396445
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
1-ethyl-5-(1,1,2,2,2-pentafluoroethyl)tetrazole
CID 87664808

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 115399626) is 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is CCn1c(CBr)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is WQZMXVDQHKLIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF5N3/c1-2-16-4(3-8)14-15-5(16)6(9,10)7(11,12)13/h2-3H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 308.05 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 115399626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).