2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine

C41H54N14O8S — CID 158347413

About 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine

2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine (PubChem CID 158347413) has the molecular formula C41H54N14O8S and a molecular weight of 903.04 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine.

Molecular Properties

• Compound Name: 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine
• PubChem CID: 158347413
• Molecular Formula: C41H54N14O8S
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.40
• IUPAC Name: 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine
• SMILES: CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.NC1CCOCC1
• InChI: InChI=1S/C20H25N7O3.C16H18N6O4S.C5H11NO/c1-13(2)17-12-22-26-18(17)24-19(23-15-6-8-30-9-7-15)25-20(26)21-11-14-4-3-5-16(10-14)27(28)29;1-10(2)13-9-18-21-14(13)19-16(27(3,25)26)20-15(21)17-8-11-5-4-6-12(7-11)22(23)24;6-5-1-3-7-4-2-5/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H2,21,23,24,25);4-7,9-10H,8H2,1-3H3,(H,17,19,20);5H,1-4,6H2
• InChIKey: GRXCDBDPFWOSJL-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 287.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine?

The IUPAC name of 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine (CID 158347413) is 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine.

What is the SMILES notation for 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine?

The canonical SMILES for 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine is CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.NC1CCOCC1.

What is the InChIKey of 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine?

The InChIKey is GRXCDBDPFWOSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3.C16H18N6O4S.C5H11NO/c1-13(2)17-12-22-26-18(17)24-19(23-15-6-8-30-9-7-15)25-20(26)21-11-14-4-3-5-16(10-14)27(28)29;1-10(2)13-9-18-21-14(13)19-16(27(3,25)26)20-15(21)17-8-11-5-4-6-12(7-11)22(23)24;6-5-1-3-7-4-2-5/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H2,21,23,24,25);4-7,9-10H,8H2,1-3H3,(H,17,19,20);5H,1-4,6H2.

What are the key properties of 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine?

2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine has a molecular weight of 903.04 g/mol, XLogP of 5.65, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine is sourced from PubChem (CID 158347413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).