butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane

C29H49N5O5S — CID 143282000

About butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane

butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane (PubChem CID 143282000) has the molecular formula C29H49N5O5S and a molecular weight of 579.81 g/mol. Its IUPAC name is butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane.

Molecular Properties

• Compound Name: butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane
• PubChem CID: 143282000
• Molecular Formula: C29H49N5O5S
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.35
• IUPAC Name: butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane
• SMILES: CC(C)C.CCCC.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(C)(=O)=O)ccc3OCC)nn12.CN(C)C=O
• InChI: InChI=1S/C18H22N4O4S.2C4H10.C3H7NO/c1-5-7-15-19-11(3)16-18(23)20-17(21-22(15)16)13-10-12(27(4,24)25)8-9-14(13)26-6-2;1-4(2)3;1-3-4-2;1-4(2)3-5/h8-10H,5-7H2,1-4H3,(H,20,21,23);4H,1-3H3;3-4H2,1-2H3;3H,1-2H3
• InChIKey: SQWYGAPSGBCCIF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane?

The IUPAC name of butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane (CID 143282000) is butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane.

What is the SMILES notation for butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane?

The canonical SMILES for butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane is CC(C)C.CCCC.CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(C)(=O)=O)ccc3OCC)nn12.CN(C)C=O.

What is the InChIKey of butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane?

The InChIKey is SQWYGAPSGBCCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S.2C4H10.C3H7NO/c1-5-7-15-19-11(3)16-18(23)20-17(21-22(15)16)13-10-12(27(4,24)25)8-9-14(13)26-6-2;1-4(2)3;1-3-4-2;1-4(2)3-5/h8-10H,5-7H2,1-4H3,(H,20,21,23);4H,1-3H3;3-4H2,1-2H3;3H,1-2H3.

What are the key properties of butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane?

butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane has a molecular weight of 579.81 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N,N-dimethylformamide;2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-methylpropane is sourced from PubChem (CID 143282000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).