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

C36H30Cl2F8N12O8S — CID 159924218

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

2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine (PubChem CID 159924218) has the molecular formula C36H30Cl2F8N12O8S and a molecular weight of 1013.67 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine
• PubChem CID: 159924218
• Molecular Formula: C36H30Cl2F8N12O8S
• Molecular Weight: 1013.67 g/mol
• Exact Mass: 1012.13
• IUPAC Name: 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine
• SMILES: C[C@H](n1cnnc1-c1cccc(N)n1)C(F)(F)F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)cc1[N+](=O)[O-].Cc1cc(F)c(C(=O)O)cc1[N+](=O)[O-].O=S(Cl)Cl
• InChI: InChI=1S/C18H14F4N6O3.C10H10F3N5.C8H6FNO4.Cl2OS/c1-9-6-12(19)11(7-14(9)28(30)31)17(29)25-15-5-3-4-13(24-15)16-26-23-8-27(16)10(2)18(20,21)22;1-6(10(11,12)13)18-5-15-17-9(18)7-3-2-4-8(14)16-7;1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4(2)3/h3-8,10H,1-2H3,(H,24,25,29);2-6H,1H3,(H2,14,16);2-3H,1H3,(H,11,12);/t10-;6-;;/m00../s1
• InChIKey: NYUKEBINQSANEA-ZCTYQOMOSA-N
• XLogP: 8.90
• TPSA: 282.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.67
LogP ≤ 5	8.90
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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine?

The IUPAC name of 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine (CID 159924218) is 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine.

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

The canonical SMILES for 2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine is C[C@H](n1cnnc1-c1cccc(N)n1)C(F)(F)F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine?

The InChIKey is NYUKEBINQSANEA-ZCTYQOMOSA-N. The full InChI is InChI=1S/C18H14F4N6O3.C10H10F3N5.C8H6FNO4.Cl2OS/c1-9-6-12(19)11(7-14(9)28(30)31)17(29)25-15-5-3-4-13(24-15)16-26-23-8-27(16)10(2)18(20,21)22;1-6(10(11,12)13)18-5-15-17-9(18)7-3-2-4-8(14)16-7;1-4-2-6(9)5(8(11)12)3-7(4)10(13)14;1-4(2)3/h3-8,10H,1-2H3,(H,24,25,29);2-6H,1H3,(H2,14,16);2-3H,1H3,(H,11,12);/t10-;6-;;/m00../s1.

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

2-fluoro-4-methyl-5-nitrobenzoic acid;2-fluoro-4-methyl-5-nitro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine has a molecular weight of 1013.67 g/mol, XLogP of 8.90, 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-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide;thionyl dichloride;6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 159924218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).