4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine

C19H19FN8O3S — CID 142359667

About 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine (PubChem CID 142359667) has the molecular formula C19H19FN8O3S and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 142359667
• Molecular Formula: C19H19FN8O3S
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.13
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1nnc(C)o1
• InChI: InChI=1S/C19H19FN8O3S/c1-11-23-25-18(31-11)17-24-26-19(27-32-8-7-15-21-9-12(20)10-22-15)28(17)16-13(29-2)5-4-6-14(16)30-3/h4-6,9-10H,7-8H2,1-3H3,(H,26,27)
• InChIKey: OAFIVEZTNVYZQY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 125.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine (CID 142359667) is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1nnc(C)o1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine?

The InChIKey is OAFIVEZTNVYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O3S/c1-11-23-25-18(31-11)17-24-26-19(27-32-8-7-15-21-9-12(20)10-22-15)28(17)16-13(29-2)5-4-6-14(16)30-3/h4-6,9-10H,7-8H2,1-3H3,(H,26,27).

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 458.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 142359667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).