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

C25H20FN5OS — CID 46602151

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-7-11-18(12-8-16)24-29-27-22(32-24)15-33-25-30-28-23(20-5-3-4-6-21(20)26)31(25)19-13-9-17(2)10-14-19/h3-14H,15H2,1-2H3
InChIKeyOHSZOJMZSDTRSQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.03
Rot. Bonds6

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

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 46602151) has the molecular formula C25H20FN5OS and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID46602151
Molecular FormulaC25H20FN5OS
Molecular Weight457.53 g/mol
Exact Mass457.14
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C25H20FN5OS/c1-16-7-11-18(12-8-16)24-29-27-22(32-24)15-33-25-30-28-23(20-5-3-4-6-21(20)26)31(25)19-13-9-17(2)10-14-19/h3-14H,15H2,1-2H3
InChIKeyOHSZOJMZSDTRSQ-UHFFFAOYSA-N
XLogP6.03
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-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-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 46602151) is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc(-c4ccccc4F)n3-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is OHSZOJMZSDTRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5OS/c1-16-7-11-18(12-8-16)24-29-27-22(32-24)15-33-25-30-28-23(20-5-3-4-6-21(20)26)31(25)19-13-9-17(2)10-14-19/h3-14H,15H2,1-2H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 457.53 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46602151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).