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

C24H18FN5OS — CID 16538211

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H18FN5OS/c1-16-11-13-18(14-12-16)30-22(19-9-5-6-10-20(19)25)27-29-24(30)32-15-21-26-28-23(31-21)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyGNKNRQQYWNSBEI-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.72
Rot. Bonds6

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

2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 16538211) has the molecular formula C24H18FN5OS and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID16538211
Molecular FormulaC24H18FN5OS
Molecular Weight443.51 g/mol
Exact Mass443.12
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESCc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C24H18FN5OS/c1-16-11-13-18(14-12-16)30-22(19-9-5-6-10-20(19)25)27-29-24(30)32-15-21-26-28-23(31-21)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyGNKNRQQYWNSBEI-UHFFFAOYSA-N
XLogP5.72
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 16538211) is 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-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-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Cc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is GNKNRQQYWNSBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5OS/c1-16-11-13-18(14-12-16)30-22(19-9-5-6-10-20(19)25)27-29-24(30)32-15-21-26-28-23(31-21)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 443.51 g/mol, XLogP of 5.72, 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-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 16538211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).