2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol

C23H30N8O3S — CID 134558949

About 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol

2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol (PubChem CID 134558949) has the molecular formula C23H30N8O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol
• PubChem CID: 134558949
• Molecular Formula: C23H30N8O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol
• SMILES: CCN1C=CC(c2nnc(NSC(C)C(O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)N1
• InChI: InChI=1S/C23H30N8O3S/c1-6-30-11-10-16(28-30)22-26-27-23(31(22)19-17(33-4)8-7-9-18(19)34-5)29-35-15(3)20(32)21-24-12-14(2)13-25-21/h7-13,15-16,20,28,32H,6H2,1-5H3,(H,27,29)
• InChIKey: ZMVHUBHFPJOMNS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 122.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol?

The IUPAC name of 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol (CID 134558949) is 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol.

What is the SMILES notation for 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol?

The canonical SMILES for 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol is CCN1C=CC(c2nnc(NSC(C)C(O)c3ncc(C)cn3)n2-c2c(OC)cccc2OC)N1.

What is the InChIKey of 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol?

The InChIKey is ZMVHUBHFPJOMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3S/c1-6-30-11-10-16(28-30)22-26-27-23(31(22)19-17(33-4)8-7-9-18(19)34-5)29-35-15(3)20(32)21-24-12-14(2)13-25-21/h7-13,15-16,20,28,32H,6H2,1-5H3,(H,27,29).

What are the key properties of 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol?

2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol has a molecular weight of 498.61 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethoxyphenyl)-5-(2-ethyl-1,5-dihydropyrazol-5-yl)-1,2,4-triazol-3-yl]amino]sulfanyl-1-(5-methylpyrimidin-2-yl)propan-1-ol is sourced from PubChem (CID 134558949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).