2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol

C22H26N8O3S — CID 134558631

About 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol (PubChem CID 134558631) has the molecular formula C22H26N8O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol
• PubChem CID: 134558631
• Molecular Formula: C22H26N8O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol
• SMILES: COc1cccc(OC)c1-n1c(NSC(C)C(O)c2cnc(C)cn2)nnc1-c1cc(C)[nH]n1
• InChI: InChI=1S/C22H26N8O3S/c1-12-9-15(26-25-12)21-27-28-22(30(21)19-17(32-4)7-6-8-18(19)33-5)29-34-14(3)20(31)16-11-23-13(2)10-24-16/h6-11,14,20,31H,1-5H3,(H,25,26)(H,28,29)
• InChIKey: MFSWFDJIBOIMSF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
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 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol (CID 134558631) is 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol is COc1cccc(OC)c1-n1c(NSC(C)C(O)c2cnc(C)cn2)nnc1-c1cc(C)[nH]n1.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol?

The InChIKey is MFSWFDJIBOIMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S/c1-12-9-15(26-25-12)21-27-28-22(30(21)19-17(32-4)7-6-8-18(19)33-5)29-34-14(3)20(31)16-11-23-13(2)10-24-16/h6-11,14,20,31H,1-5H3,(H,25,26)(H,28,29).

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol?

2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol has a molecular weight of 482.57 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrazin-2-yl)propan-1-ol is sourced from PubChem (CID 134558631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).