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

C10H17BrFN3 — CID 130561814

IUPAC3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C10H17BrFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3
InChIKeyHHNDRWMTKHLGDO-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.13
Rot. Bonds2

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

3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole (PubChem CID 130561814) has the molecular formula C10H17BrFN3 and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
PubChem CID130561814
Molecular FormulaC10H17BrFN3
Molecular Weight278.17 g/mol
Exact Mass277.06
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CBr)n1C(C)(C)C
InChIInChI=1S/C10H17BrFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3
InChIKeyHHNDRWMTKHLGDO-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.13
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

4-Tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
CID 146378679
3-(Bromomethyl)-4-tert-butyl-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 103213706
3-(Bromomethyl)-4-tert-butyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213707
3-(Bromomethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 103311308
3-(Bromomethyl)-4-tert-butyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole
CID 103311310
3-(Bromomethyl)-4-tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 113302452
3-(Bromomethyl)-4-propan-2-yl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115398979
3-(Bromomethyl)-4-tert-butyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115399312
3-(Bromomethyl)-4-tert-butyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399347
3-(Bromomethyl)-4-tert-butyl-5-(trifluoromethyl)-1,2,4-triazole
CID 115399415
3-(Bromomethyl)-4-tert-butyl-5-(difluoromethyl)-1,2,4-triazole
CID 115399418
3-(Bromomethyl)-4-tert-butyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115399435

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole (CID 130561814) is 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole is CC(C)(F)c1nnc(CBr)n1C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is HHNDRWMTKHLGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrFN3/c1-9(2,3)15-7(6-11)13-14-8(15)10(4,5)12/h6H2,1-5H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 278.17 g/mol, XLogP of 3.13, 2 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-(2-fluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 130561814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).