4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C24H14F3N7O2S — CID 178144047

About 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178144047) has the molecular formula C24H14F3N7O2S and a molecular weight of 521.48 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• PubChem CID: 178144047
• Molecular Formula: C24H14F3N7O2S
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.09
• IUPAC Name: 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc(-c5nc(=O)[nH]s5)n[nH]4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C24H14F3N7O2S/c25-16-6-12(10-28)4-5-13(16)11-36-21-3-1-2-19(29-21)15-9-17(26)14(7-18(15)27)8-20-30-22(33-32-20)23-31-24(35)34-37-23/h1-7,9H,8,11H2,(H,34,35)(H,30,32,33)
• InChIKey: DCEFINUUVNIFAP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178144047) is 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc(-c5nc(=O)[nH]s5)n[nH]4)cc3F)n2)c(F)c1.

What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

The InChIKey is DCEFINUUVNIFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N7O2S/c25-16-6-12(10-28)4-5-13(16)11-36-21-3-1-2-19(29-21)15-9-17(26)14(7-18(15)27)8-20-30-22(33-32-20)23-31-24(35)34-37-23/h1-7,9H,8,11H2,(H,34,35)(H,30,32,33).

What are the key properties of 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?

4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 521.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2,5-difluoro-4-[[3-(3-oxo-1,2,4-thiadiazol-5-yl)-1H-1,2,4-triazol-5-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178144047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).