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

C12H7BrClN3S — CID 81294878

IUPAC3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESClc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1Br
InChIInChI=1S/C12H7BrClN3S/c13-8-4-3-7(6-9(8)14)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,(H,15,16,17)
InChIKeyKBGZWRKPEDFTOW-UHFFFAOYSA-N
MW340.63 g/mol
LogP4.62
Rot. Bonds2

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

3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 81294878) has the molecular formula C12H7BrClN3S and a molecular weight of 340.63 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID81294878
Molecular FormulaC12H7BrClN3S
Molecular Weight340.63 g/mol
Exact Mass338.92
IUPAC Name3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESClc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1Br
InChIInChI=1S/C12H7BrClN3S/c13-8-4-3-7(6-9(8)14)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,(H,15,16,17)
InChIKeyKBGZWRKPEDFTOW-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 81294878) is 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is Clc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is KBGZWRKPEDFTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3S/c13-8-4-3-7(6-9(8)14)11-15-12(17-16-11)10-2-1-5-18-10/h1-6H,(H,15,16,17).
What are the key properties of 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 340.63 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 81294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).