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

C22H24FN7O2S2 — CID 142359753

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

4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (PubChem CID 142359753) has the molecular formula C22H24FN7O2S2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 142359753
• Molecular Formula: C22H24FN7O2S2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(F)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C22H24FN7O2S2/c1-12-11-33-21(26-12)20-27-28-22(30(20)18-16(31-4)7-6-8-17(18)32-5)29-34-14(3)13(2)19-24-9-15(23)10-25-19/h6-11,13-14H,1-5H3,(H,28,29)
• InChIKey: BVKGXEULIBATTP-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.90
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-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (CID 142359753) is 4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-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-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)C(C)c2ncc(F)cn2)nnc1-c1nc(C)cs1.

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

The InChIKey is BVKGXEULIBATTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S2/c1-12-11-33-21(26-12)20-27-28-22(30(20)18-16(31-4)7-6-8-17(18)32-5)29-34-14(3)13(2)19-24-9-15(23)10-25-19/h6-11,13-14H,1-5H3,(H,28,29).

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

4-(2,6-dimethoxyphenyl)-N-[3-(5-fluoropyrimidin-2-yl)butan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 501.61 g/mol, XLogP of 4.90, 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-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 142359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).