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

C18H14BrN5OS — CID 4826309

IUPAC2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H14BrN5OS/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)26-10-16-21-22-17(25-16)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3
InChIKeyYOLYKPXKKFDPIQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.68
Rot. Bonds5

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

2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 4826309) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID4826309
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H14BrN5OS/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)26-10-16-21-22-17(25-16)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3
InChIKeyYOLYKPXKKFDPIQ-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

Analyze 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 4826309) is 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is Cc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is YOLYKPXKKFDPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-12-6-2-5-9-15(12)24-11-20-23-18(24)26-10-16-21-22-17(25-16)13-7-3-4-8-14(13)19/h2-9,11H,10H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-(2-methylphenyl)-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-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 4826309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).