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

C12H12Br2ClN3 — CID 114019059

IUPAC3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H12Br2ClN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-9(14)5-10(15)4-8/h3-5,7H,6H2,1-2H3
InChIKeyJYNBVDFFYLFJOY-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.84
Rot. Bonds3

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

3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 114019059) has the molecular formula C12H12Br2ClN3 and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID114019059
Molecular FormulaC12H12Br2ClN3
Molecular Weight393.51 g/mol
Exact Mass390.91
IUPAC Name3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H12Br2ClN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-9(14)5-10(15)4-8/h3-5,7H,6H2,1-2H3
InChIKeyJYNBVDFFYLFJOY-UHFFFAOYSA-N
XLogP4.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.84
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

5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592985
3-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 107944046
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 115399098
[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 107995976
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
[5-(3-bromo-4-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592986
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole (CID 114019059) is 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is JYNBVDFFYLFJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClN3/c1-7(2)18-11(6-13)16-17-12(18)8-3-9(14)5-10(15)4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole?
3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 393.51 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-5-(bromomethyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 114019059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).