[4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate

C30H32F2N8O3S — CID 142626628

About [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate

[4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate (PubChem CID 142626628) has the molecular formula C30H32F2N8O3S and a molecular weight of 622.70 g/mol. Its IUPAC name is [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate
• PubChem CID: 142626628
• Molecular Formula: C30H32F2N8O3S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.23
• IUPAC Name: [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate
• SMILES: CC(=O)Oc1c(C)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)C(C)(C)Sc3ccc(-n4cncn4)nn3)C2)cc1C
• InChI: InChI=1S/C30H32F2N8O3S/c1-19-10-22(11-20(2)28(19)43-21(3)41)13-38-17-35-39(18-38)14-30(42,24-7-6-23(31)12-25(24)32)29(4,5)44-27-9-8-26(36-37-27)40-16-33-15-34-40/h6-12,15-17,42H,13-14,18H2,1-5H3/t30-/m0/s1
• InChIKey: XAKRYNVRHIWXJM-PMERELPUSA-N
• XLogP: 4.35
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate?

The IUPAC name of [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate (CID 142626628) is [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate.

What is the SMILES notation for [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate?

The canonical SMILES for [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)C(C)(C)Sc3ccc(-n4cncn4)nn3)C2)cc1C.

What is the InChIKey of [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate?

The InChIKey is XAKRYNVRHIWXJM-PMERELPUSA-N. The full InChI is InChI=1S/C30H32F2N8O3S/c1-19-10-22(11-20(2)28(19)43-21(3)41)13-38-17-35-39(18-38)14-30(42,24-7-6-23(31)12-25(24)32)29(4,5)44-27-9-8-26(36-37-27)40-16-33-15-34-40/h6-12,15-17,42H,13-14,18H2,1-5H3/t30-/m0/s1.

What are the key properties of [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate?

[4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 622.70 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-methyl-3-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]sulfanylbutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 142626628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).