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

C11H9BrClN3 — CID 107989217

IUPAC3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(C3CC3)n2)cc1Br
InChIInChI=1S/C11H9BrClN3/c12-8-5-7(3-4-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2H2,(H,14,15,16)
InChIKeyBBKRFRZFQUGLDI-UHFFFAOYSA-N
MW298.57 g/mol
LogP3.77
Rot. Bonds2

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

3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole (PubChem CID 107989217) has the molecular formula C11H9BrClN3 and a molecular weight of 298.57 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
PubChem CID107989217
Molecular FormulaC11H9BrClN3
Molecular Weight298.57 g/mol
Exact Mass296.97
IUPAC Name3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole
SMILESClc1ccc(-c2n[nH]c(C3CC3)n2)cc1Br
InChIInChI=1S/C11H9BrClN3/c12-8-5-7(3-4-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2H2,(H,14,15,16)
InChIKeyBBKRFRZFQUGLDI-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole (CID 107989217) is 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole is Clc1ccc(-c2n[nH]c(C3CC3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is BBKRFRZFQUGLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3/c12-8-5-7(3-4-9(8)13)11-14-10(15-16-11)6-1-2-6/h3-6H,1-2H2,(H,14,15,16).
What are the key properties of 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole?
3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 298.57 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-5-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 107989217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).