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

C8H9BrF5N3 — CID 115399123

IUPAC3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9BrF5N3/c1-4(2)17-5(3-9)15-16-6(17)7(10,11)8(12,13)14/h4H,3H2,1-2H3
InChIKeyZYZQPGZWPXLEKV-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.41
Rot. Bonds3

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

3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115399123) has the molecular formula C8H9BrF5N3 and a molecular weight of 322.08 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115399123
Molecular FormulaC8H9BrF5N3
Molecular Weight322.08 g/mol
Exact Mass320.99
IUPAC Name3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9BrF5N3/c1-4(2)17-5(3-9)15-16-6(17)7(10,11)8(12,13)14/h4H,3H2,1-2H3
InChIKeyZYZQPGZWPXLEKV-UHFFFAOYSA-N
XLogP3.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.41
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

1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
4-Propan-2-yl-3,5-bis(trifluoromethyl)-1,2,4-triazole
CID 21811635
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-(Bromomethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 69189629
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole (CID 115399123) is 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is ZYZQPGZWPXLEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF5N3/c1-4(2)17-5(3-9)15-16-6(17)7(10,11)8(12,13)14/h4H,3H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 322.08 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(1,1,2,2,2-pentafluoroethyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).