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

C13H13Br2N3 — CID 113302390

IUPAC3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1c(Br)cccc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C13H13Br2N3/c1-8-10(3-2-4-11(8)15)13-17-16-12(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyAPZSLNMBONLYSY-UHFFFAOYSA-N
MW371.08 g/mol
LogP4.25
Rot. Bonds3

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

3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 113302390) has the molecular formula C13H13Br2N3 and a molecular weight of 371.08 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID113302390
Molecular FormulaC13H13Br2N3
Molecular Weight371.08 g/mol
Exact Mass368.95
IUPAC Name3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
SMILESCc1c(Br)cccc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C13H13Br2N3/c1-8-10(3-2-4-11(8)15)13-17-16-12(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3
InChIKeyAPZSLNMBONLYSY-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.08
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole (CID 113302390) is 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole is Cc1c(Br)cccc1-c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is APZSLNMBONLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3/c1-8-10(3-2-4-11(8)15)13-17-16-12(7-14)18(13)9-5-6-9/h2-4,9H,5-7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 371.08 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 113302390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).