sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate

C34H37Cl3N11NaO8 — CID 157364647

About sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate

sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate (PubChem CID 157364647) has the molecular formula C34H37Cl3N11NaO8 and a molecular weight of 857.09 g/mol. Its IUPAC name is sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate.

Molecular Properties

• Compound Name: sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate
• PubChem CID: 157364647
• Molecular Formula: C34H37Cl3N11NaO8
• Molecular Weight: 857.09 g/mol
• Exact Mass: 855.18
• IUPAC Name: sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate
• SMILES: CC(=O)OCOCNc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.CC(=O)[O-].Cc1cc2nc(-c3ccc(NCOCCl)cc3)nn2[nH]1.O=C1CCC(=O)N1Cl.[Na+]
• InChI: InChI=1S/C15H16ClN5O3.C13H14ClN5O.C4H4ClNO2.C2H4O2.Na/c1-9-13(16)15-18-14(20-21(15)19-9)11-3-5-12(6-4-11)17-7-23-8-24-10(2)22;1-9-6-12-16-13(18-19(12)17-9)10-2-4-11(5-3-10)15-8-20-7-14;5-6-3(7)1-2-4(6)8;1-2(3)4;/h3-6,17,19H,7-8H2,1-2H3;2-6,15,17H,7-8H2,1H3;1-2H2;1H3,(H,3,4);/q;;;;+1/p-1
• InChIKey: IASMVJJZEKKZDG-UHFFFAOYSA-M
• XLogP: 1.26
• TPSA: 238.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate?

The IUPAC name of sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate (CID 157364647) is sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate.

What is the SMILES notation for sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate?

The canonical SMILES for sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate is CC(=O)OCOCNc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.CC(=O)[O-].Cc1cc2nc(-c3ccc(NCOCCl)cc3)nn2[nH]1.O=C1CCC(=O)N1Cl.[Na+].

What is the InChIKey of sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate?

The InChIKey is IASMVJJZEKKZDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16ClN5O3.C13H14ClN5O.C4H4ClNO2.C2H4O2.Na/c1-9-13(16)15-18-14(20-21(15)19-9)11-3-5-12(6-4-11)17-7-23-8-24-10(2)22;1-9-6-12-16-13(18-19(12)17-9)10-2-4-11(5-3-10)15-8-20-7-14;5-6-3(7)1-2-4(6)8;1-2(3)4;/h3-6,17,19H,7-8H2,1-2H3;2-6,15,17H,7-8H2,1H3;1-2H2;1H3,(H,3,4);/q;;;;+1/p-1.

What are the key properties of sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate?

sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate has a molecular weight of 857.09 g/mol, XLogP of 1.26, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-(chloromethoxymethyl)-4-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)aniline;[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl acetate;1-chloropyrrolidine-2,5-dione;acetate is sourced from PubChem (CID 157364647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).