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

C24H17F2N5OS — CID 30885534

IUPAC2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3F)o2)cc1
InChIInChI=1S/C24H17F2N5OS/c1-15-7-9-17(10-8-15)23-29-27-21(32-23)14-33-24-30-28-22(16-5-3-2-4-6-16)31(24)20-12-11-18(25)13-19(20)26/h2-13H,14H2,1H3
InChIKeyUDBSPFHLYIIPSC-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.86
Rot. Bonds6

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

2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 30885534) has the molecular formula C24H17F2N5OS and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID30885534
Molecular FormulaC24H17F2N5OS
Molecular Weight461.50 g/mol
Exact Mass461.11
IUPAC Name2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3F)o2)cc1
InChIInChI=1S/C24H17F2N5OS/c1-15-7-9-17(10-8-15)23-29-27-21(32-23)14-33-24-30-28-22(16-5-3-2-4-6-16)31(24)20-12-11-18(25)13-19(20)26/h2-13H,14H2,1H3
InChIKeyUDBSPFHLYIIPSC-UHFFFAOYSA-N
XLogP5.86
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 30885534) is 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CSc3nnc(-c4ccccc4)n3-c3ccc(F)cc3F)o2)cc1.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is UDBSPFHLYIIPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5OS/c1-15-7-9-17(10-8-15)23-29-27-21(32-23)14-33-24-30-28-22(16-5-3-2-4-6-16)31(24)20-12-11-18(25)13-19(20)26/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 461.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 30885534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).