5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

C36H35FN8O4S — CID 166345903

About 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole

5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 166345903) has the molecular formula C36H35FN8O4S and a molecular weight of 694.79 g/mol. Its IUPAC name is 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
• PubChem CID: 166345903
• Molecular Formula: C36H35FN8O4S
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.25
• IUPAC Name: 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
• SMILES: COc1cc(-c2nnc(SCc3nc(-c4ccc(N5CCN(c6cccc(C)c6)CC5)nc4)no3)n2-c2ccccc2F)cc(OC)c1OC
• InChI: InChI=1S/C36H35FN8O4S/c1-23-8-7-9-26(18-23)43-14-16-44(17-15-43)31-13-12-24(21-38-31)34-39-32(49-42-34)22-50-36-41-40-35(45(36)28-11-6-5-10-27(28)37)25-19-29(46-2)33(48-4)30(20-25)47-3/h5-13,18-21H,14-17,22H2,1-4H3
• InChIKey: YKDVICDLAFLSEG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 116.69 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole (CID 166345903) is 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is COc1cc(-c2nnc(SCc3nc(-c4ccc(N5CCN(c6cccc(C)c6)CC5)nc4)no3)n2-c2ccccc2F)cc(OC)c1OC.

What is the InChIKey of 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

The InChIKey is YKDVICDLAFLSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN8O4S/c1-23-8-7-9-26(18-23)43-14-16-44(17-15-43)31-13-12-24(21-38-31)34-39-32(49-42-34)22-50-36-41-40-35(45(36)28-11-6-5-10-27(28)37)25-19-29(46-2)33(48-4)30(20-25)47-3/h5-13,18-21H,14-17,22H2,1-4H3.

What are the key properties of 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole?

5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 694.79 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 166345903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).