2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C17H12BrN5OS — CID 2572964

IUPAC2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2nncn2-c2ccccc2)o1
InChIInChI=1S/C17H12BrN5OS/c18-14-9-5-4-8-13(14)16-21-20-15(24-16)10-25-17-22-19-11-23(17)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyXEYVYZYBOVVNBH-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.37
Rot. Bonds5

About 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2572964) has the molecular formula C17H12BrN5OS and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2572964
Molecular FormulaC17H12BrN5OS
Molecular Weight414.29 g/mol
Exact Mass412.99
IUPAC Name2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2nncn2-c2ccccc2)o1
InChIInChI=1S/C17H12BrN5OS/c18-14-9-5-4-8-13(14)16-21-20-15(24-16)10-25-17-22-19-11-23(17)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyXEYVYZYBOVVNBH-UHFFFAOYSA-N
XLogP4.37
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2572964) is 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(CSc2nncn2-c2ccccc2)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is XEYVYZYBOVVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5OS/c18-14-9-5-4-8-13(14)16-21-20-15(24-16)10-25-17-22-19-11-23(17)12-6-2-1-3-7-12/h1-9,11H,10H2.
What are the key properties of 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 414.29 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2572964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).