4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

C22H25FN8O2S — CID 155197452

About 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (PubChem CID 155197452) has the molecular formula C22H25FN8O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155197452
• Molecular Formula: C22H25FN8O2S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(F)cn2)nnc1-c1ccn(C)n1
• InChI: InChI=1S/C22H25FN8O2S/c1-13(20-24-11-15(23)12-25-20)14(2)34-29-22-27-26-21(16-9-10-30(3)28-16)31(22)19-17(32-4)7-6-8-18(19)33-5/h6-14H,1-5H3,(H,27,29)
• InChIKey: PLTLUXBMEQZADC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 104.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine (CID 155197452) is 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine.

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

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(F)cn2)nnc1-c1ccn(C)n1.

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

The InChIKey is PLTLUXBMEQZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2S/c1-13(20-24-11-15(23)12-25-20)14(2)34-29-22-27-26-21(16-9-10-30(3)28-16)31(22)19-17(32-4)7-6-8-18(19)33-5/h6-14H,1-5H3,(H,27,29).

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

4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine has a molecular weight of 484.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).