4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol

C25H36N6O4S — CID 145397243

About 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol

4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol (PubChem CID 145397243) has the molecular formula C25H36N6O4S and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol
• PubChem CID: 145397243
• Molecular Formula: C25H36N6O4S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol
• SMILES: CC(C)O.COc1cccc(OC)c1-n1c(NSC(C)Cc2cnc(C)cn2)nnc1C1CCOC1
• InChI: InChI=1S/C22H28N6O3S.C3H8O/c1-14-11-24-17(12-23-14)10-15(2)32-27-22-26-25-21(16-8-9-31-13-16)28(22)20-18(29-3)6-5-7-19(20)30-4;1-3(2)4/h5-7,11-12,15-16H,8-10,13H2,1-4H3,(H,26,27);3-4H,1-2H3
• InChIKey: LRCFPKHCVGDXNP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol (CID 145397243) is 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol is CC(C)O.COc1cccc(OC)c1-n1c(NSC(C)Cc2cnc(C)cn2)nnc1C1CCOC1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol?

The InChIKey is LRCFPKHCVGDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S.C3H8O/c1-14-11-24-17(12-23-14)10-15(2)32-27-22-26-25-21(16-8-9-31-13-16)28(22)20-18(29-3)6-5-7-19(20)30-4;1-3(2)4/h5-7,11-12,15-16H,8-10,13H2,1-4H3,(H,26,27);3-4H,1-2H3.

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol?

4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol has a molecular weight of 516.67 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[1-(5-methylpyrazin-2-yl)propan-2-ylsulfanyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-amine;propan-2-ol is sourced from PubChem (CID 145397243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).