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

C21H22FN7O2S2 — CID 134558595

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

4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (PubChem CID 134558595) has the molecular formula C21H22FN7O2S2 and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-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-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 134558595
• Molecular Formula: C21H22FN7O2S2
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.13
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(F)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C21H22FN7O2S2/c1-12-11-32-20(25-12)19-26-27-21(28-33-13(2)8-17-23-9-14(22)10-24-17)29(19)18-15(30-3)6-5-7-16(18)31-4/h5-7,9-11,13H,8H2,1-4H3,(H,27,28)
• InChIKey: LWOPQYNNMPQNJM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	4.34
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-[1-(5-fluoropyrimidin-2-yl)propan-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-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine (CID 134558595) is 4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-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-[1-(5-fluoropyrimidin-2-yl)propan-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-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSC(C)Cc2ncc(F)cn2)nnc1-c1nc(C)cs1.

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

The InChIKey is LWOPQYNNMPQNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S2/c1-12-11-32-20(25-12)19-26-27-21(28-33-13(2)8-17-23-9-14(22)10-24-17)29(19)18-15(30-3)6-5-7-16(18)31-4/h5-7,9-11,13H,8H2,1-4H3,(H,27,28).

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

4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 487.59 g/mol, XLogP of 4.34, 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-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134558595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).