2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride

C36H36Cl2F2N12O8S — CID 159291462

About 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride

2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride (PubChem CID 159291462) has the molecular formula C36H36Cl2F2N12O8S and a molecular weight of 905.73 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride.

Molecular Properties

• Compound Name: 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride
• PubChem CID: 159291462
• Molecular Formula: C36H36Cl2F2N12O8S
• Molecular Weight: 905.73 g/mol
• Exact Mass: 904.18
• IUPAC Name: 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride
• SMILES: CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-].Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].O=S(Cl)Cl
• InChI: InChI=1S/C18H17FN6O3.C10H13N5.C8H6FNO4.Cl2OS/c1-10(2)24-9-20-23-17(24)14-5-4-6-16(21-14)22-18(26)12-8-15(25(27)28)11(3)7-13(12)19;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4(2)3/h4-10H,1-3H3,(H,21,22,26);3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12)
• InChIKey: LAEJSAFFLGCDHG-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 282.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.73
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride?

The IUPAC name of 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride (CID 159291462) is 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride.

What is the SMILES notation for 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride?

The canonical SMILES for 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride is CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-].Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].O=S(Cl)Cl.

What is the InChIKey of 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride?

The InChIKey is LAEJSAFFLGCDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3.C10H13N5.C8H6FNO4.Cl2OS/c1-10(2)24-9-20-23-17(24)14-5-4-6-16(21-14)22-18(26)12-8-15(25(27)28)11(3)7-13(12)19;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4(2)3/h4-10H,1-3H3,(H,21,22,26);3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12);.

What are the key properties of 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride?

2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride has a molecular weight of 905.73 g/mol, XLogP of 7.82, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;thionyl dichloride is sourced from PubChem (CID 159291462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).