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

C12H10Br2ClN3 — CID 115399222

IUPAC3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClc1cc(Br)ccc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C12H10Br2ClN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-4-1-7(14)5-10(9)15/h1,4-5,8H,2-3,6H2
InChIKeyTZQJCQQLSKQRTL-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.59
Rot. Bonds3

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

3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115399222) has the molecular formula C12H10Br2ClN3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115399222
Molecular FormulaC12H10Br2ClN3
Molecular Weight391.49 g/mol
Exact Mass388.89
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClc1cc(Br)ccc1-c1nnc(CBr)n1C1CC1
InChIInChI=1S/C12H10Br2ClN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-4-1-7(14)5-10(9)15/h1,4-5,8H,2-3,6H2
InChIKeyTZQJCQQLSKQRTL-UHFFFAOYSA-N
XLogP4.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.59
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-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole (CID 115399222) is 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole is Clc1cc(Br)ccc1-c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is TZQJCQQLSKQRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2ClN3/c13-6-11-16-17-12(18(11)8-2-3-8)9-4-1-7(14)5-10(9)15/h1,4-5,8H,2-3,6H2.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole?
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 391.49 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).