4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C23H33N7O3S — CID 142353782

About 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 142353782) has the molecular formula C23H33N7O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 142353782
• Molecular Formula: C23H33N7O3S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.24
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(CCN(C)C)nnc1NSC(C)C(OC)c1ncc(C)cn1
• InChI: InChI=1S/C23H33N7O3S/c1-15-13-24-22(25-14-15)21(33-7)16(2)34-28-23-27-26-19(11-12-29(3)4)30(23)20-17(31-5)9-8-10-18(20)32-6/h8-10,13-14,16,21H,11-12H2,1-7H3,(H,27,28)
• InChIKey: RTKOYTAKZVEKAC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	3.32
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)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 142353782) is 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(CCN(C)C)nnc1NSC(C)C(OC)c1ncc(C)cn1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The InChIKey is RTKOYTAKZVEKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O3S/c1-15-13-24-22(25-14-15)21(33-7)16(2)34-28-23-27-26-19(11-12-29(3)4)30(23)20-17(31-5)9-8-10-18(20)32-6/h8-10,13-14,16,21H,11-12H2,1-7H3,(H,27,28).

What are the key properties of 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 487.63 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-5-[2-(dimethylamino)ethyl]-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 142353782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).