5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole

C14H17BrFN3 — CID 79454619

IUPAC5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CBr)c1ccccc1F
InChIInChI=1S/C14H17BrFN3/c1-10(2)19-14(17-9-18-19)7-11(8-15)12-5-3-4-6-13(12)16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyOBBBVYBWZAZDRZ-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.72
Rot. Bonds5

About 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole

5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 79454619) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID79454619
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CC(CBr)c1ccccc1F
InChIInChI=1S/C14H17BrFN3/c1-10(2)19-14(17-9-18-19)7-11(8-15)12-5-3-4-6-13(12)16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyOBBBVYBWZAZDRZ-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.72
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

2-(2-fluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 79449251
5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole
CID 66035466
1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
1-(2,6-difluorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 115813882
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 104999438
5-[2-(bromomethyl)-3,3-dimethylbutyl]-1-propan-2-yl-1,2,4-triazole
CID 83142306
1-[1-bromo-3-(2-fluorophenyl)propan-2-yl]-2-fluorobenzene
CID 79454615
3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
CID 82871989
1-(2,3-dimethylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999756
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 114887203
N-ethyl-2-(2-fluorophenyl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79434158
[1-(2-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105191233

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole (CID 79454619) is 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CC(CBr)c1ccccc1F.
What is the InChIKey of 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is OBBBVYBWZAZDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-10(2)19-14(17-9-18-19)7-11(8-15)12-5-3-4-6-13(12)16/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole?
5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 326.21 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 79454619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).