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

C18H14BrN5OS — CID 2528669

IUPAC2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIInChI=1S/C18H14BrN5OS/c1-12-20-23-18(24(12)13-7-3-2-4-8-13)26-11-16-21-22-17(25-16)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3
InChIKeyNENOFSNVBNTHLF-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.68
Rot. Bonds5

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

2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 2528669) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID2528669
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIInChI=1S/C18H14BrN5OS/c1-12-20-23-18(24(12)13-7-3-2-4-8-13)26-11-16-21-22-17(25-16)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3
InChIKeyNENOFSNVBNTHLF-UHFFFAOYSA-N
XLogP4.68
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.68
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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 2528669) is 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is NENOFSNVBNTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-12-20-23-18(24(12)13-7-3-2-4-8-13)26-11-16-21-22-17(25-16)14-9-5-6-10-15(14)19/h2-10H,11H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 428.32 g/mol, XLogP of 4.68, 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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2528669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).