3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

C10H15BrF3N3 — CID 115399347

IUPAC3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C10H15BrF3N3/c1-9(2,3)17-7(4-5-10(12,13)14)15-16-8(17)6-11/h4-6H2,1-3H3
InChIKeyGCSVXMXHDZZJBS-UHFFFAOYSA-N
MW314.15 g/mol
LogP3.42
Rot. Bonds3

About 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole

3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 115399347) has the molecular formula C10H15BrF3N3 and a molecular weight of 314.15 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID115399347
Molecular FormulaC10H15BrF3N3
Molecular Weight314.15 g/mol
Exact Mass313.04
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1CCC(F)(F)F
InChIInChI=1S/C10H15BrF3N3/c1-9(2,3)17-7(4-5-10(12,13)14)15-16-8(17)6-11/h4-6H2,1-3H3
InChIKeyGCSVXMXHDZZJBS-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.42
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 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 115399347) is 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1CCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is GCSVXMXHDZZJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3N3/c1-9(2,3)17-7(4-5-10(12,13)14)15-16-8(17)6-11/h4-6H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 314.15 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 115399347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).