4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine

C21H34N6O5S — CID 155052297

About 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine

4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 155052297) has the molecular formula C21H34N6O5S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
• PubChem CID: 155052297
• Molecular Formula: C21H34N6O5S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.23
• IUPAC Name: 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine
• SMILES: COCC(COC)n1c(NSC(C)C(OC)c2cnc(OC)cn2)nnc1C1CCC(C)O1
• InChI: InChI=1S/C21H34N6O5S/c1-13-7-8-17(32-13)20-24-25-21(27(20)15(11-28-3)12-29-4)26-33-14(2)19(31-6)16-9-23-18(30-5)10-22-16/h9-10,13-15,17,19H,7-8,11-12H2,1-6H3,(H,25,26)
• InChIKey: XZRCLNKZBDYFEC-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	2.99
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)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine?

The IUPAC name of 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine (CID 155052297) is 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine is COCC(COC)n1c(NSC(C)C(OC)c2cnc(OC)cn2)nnc1C1CCC(C)O1.

What is the InChIKey of 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine?

The InChIKey is XZRCLNKZBDYFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O5S/c1-13-7-8-17(32-13)20-24-25-21(27(20)15(11-28-3)12-29-4)26-33-14(2)19(31-6)16-9-23-18(30-5)10-22-16/h9-10,13-15,17,19H,7-8,11-12H2,1-6H3,(H,25,26).

What are the key properties of 4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine?

4-(1,3-dimethoxypropan-2-yl)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 482.61 g/mol, XLogP of 2.99, 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)-N-[1-methoxy-1-(5-methoxypyrazin-2-yl)propan-2-yl]sulfanyl-5-(5-methyloxolan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 155052297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).