4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

C22H31N7O4S — CID 155418253

About 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 155418253) has the molecular formula C22H31N7O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• PubChem CID: 155418253
• Molecular Formula: C22H31N7O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.22
• IUPAC Name: 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
• SMILES: COCC(COC)n1c(NSC(C)C(C)c2ncc(OC)cn2)nnc1-c1cccc(OC)n1
• InChI: InChI=1S/C22H31N7O4S/c1-14(20-23-10-17(32-5)11-24-20)15(2)34-28-22-27-26-21(18-8-7-9-19(25-18)33-6)29(22)16(12-30-3)13-31-4/h7-11,14-16H,12-13H2,1-6H3,(H,27,28)
• InChIKey: VKUVEVAACNOHPF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The IUPAC name of 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (CID 155418253) is 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is COCC(COC)n1c(NSC(C)C(C)c2ncc(OC)cn2)nnc1-c1cccc(OC)n1.

What is the InChIKey of 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

The InChIKey is VKUVEVAACNOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4S/c1-14(20-23-10-17(32-5)11-24-20)15(2)34-28-22-27-26-21(18-8-7-9-19(25-18)33-6)29(22)16(12-30-3)13-31-4/h7-11,14-16H,12-13H2,1-6H3,(H,27,28).

What are the key properties of 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?

4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 489.60 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155418253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).