3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

C12H10BrClFN3 — CID 113301979

IUPAC3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(CCl)n2C2CC2)c(Br)c1
InChIInChI=1S/C12H10BrClFN3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2
InChIKeyKCSJJFQIWDKPGM-UHFFFAOYSA-N
MW330.59 g/mol
LogP3.92
Rot. Bonds3

About 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole

3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 113301979) has the molecular formula C12H10BrClFN3 and a molecular weight of 330.59 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID113301979
Molecular FormulaC12H10BrClFN3
Molecular Weight330.59 g/mol
Exact Mass328.97
IUPAC Name3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESFc1ccc(-c2nnc(CCl)n2C2CC2)c(Br)c1
InChIInChI=1S/C12H10BrClFN3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2
InChIKeyKCSJJFQIWDKPGM-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 53.92
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

3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
2-[[5-(2-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392217
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397726
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (CID 113301979) is 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is Fc1ccc(-c2nnc(CCl)n2C2CC2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is KCSJJFQIWDKPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3/c13-10-5-7(15)1-4-9(10)12-17-16-11(6-14)18(12)8-2-3-8/h1,4-5,8H,2-3,6H2.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 330.59 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 113301979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).