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

C13H13BrClN3 — CID 115397726

IUPAC3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1ccc(Br)cc1-c1nnc(CCl)n1C1CC1
InChIInChI=1S/C13H13BrClN3/c1-8-2-3-9(14)6-11(8)13-17-16-12(7-15)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyYONISLWOYXHNGF-UHFFFAOYSA-N
MW326.63 g/mol
LogP4.09
Rot. Bonds3

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

3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115397726) has the molecular formula C13H13BrClN3 and a molecular weight of 326.63 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115397726
Molecular FormulaC13H13BrClN3
Molecular Weight326.63 g/mol
Exact Mass325.00
IUPAC Name3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1ccc(Br)cc1-c1nnc(CCl)n1C1CC1
InChIInChI=1S/C13H13BrClN3/c1-8-2-3-9(14)6-11(8)13-17-16-12(7-15)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyYONISLWOYXHNGF-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.63
LogP ≤ 54.09
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-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301981
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
3-(2-bromo-4-fluorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 113301979
2-[[5-(5-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392147
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
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole (CID 115397726) is 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is Cc1ccc(Br)cc1-c1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is YONISLWOYXHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c1-8-2-3-9(14)6-11(8)13-17-16-12(7-15)18(13)10-4-5-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole?
3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 326.63 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115397726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).