8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C19H12BrClN4OS — CID 53234892

IUPAC8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESClc1ccccc1-n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C19H12BrClN4OS/c20-11-5-6-12-15(9-11)26-8-7-16-17(12)23-19(27-16)18-24-22-10-25(18)14-4-2-1-3-13(14)21/h1-6,9-10H,7-8H2
InChIKeyDFGRSXBZDDULGS-UHFFFAOYSA-N
MW459.76 g/mol
LogP5.41
Rot. Bonds2

About 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 53234892) has the molecular formula C19H12BrClN4OS and a molecular weight of 459.76 g/mol. Its IUPAC name is 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID53234892
Molecular FormulaC19H12BrClN4OS
Molecular Weight459.76 g/mol
Exact Mass457.96
IUPAC Name8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESClc1ccccc1-n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C19H12BrClN4OS/c20-11-5-6-12-15(9-11)26-8-7-16-17(12)23-19(27-16)18-24-22-10-25(18)14-4-2-1-3-13(14)21/h1-6,9-10H,7-8H2
InChIKeyDFGRSXBZDDULGS-UHFFFAOYSA-N
XLogP5.41
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 53234892) is 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is Clc1ccccc1-n1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is DFGRSXBZDDULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4OS/c20-11-5-6-12-15(9-11)26-8-7-16-17(12)23-19(27-16)18-24-22-10-25(18)14-4-2-1-3-13(14)21/h1-6,9-10H,7-8H2.
What are the key properties of 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 459.76 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 53234892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).