N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid

C23H25F3N6O2S — CID 173045497

About N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid

N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid (PubChem CID 173045497) has the molecular formula C23H25F3N6O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid
• PubChem CID: 173045497
• Molecular Formula: C23H25F3N6O2S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(CCNCNc2nnc(-c3ccc4n[nH]c(C)c4c3)s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6S.C2HF3O2/c1-3-15-4-6-16(7-5-15)10-11-22-13-23-21-27-26-20(28-21)17-8-9-19-18(12-17)14(2)24-25-19;3-2(4,5)1(6)7/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,25);(H,6,7)
• InChIKey: QZCBWSUZUZUFJG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid (CID 173045497) is N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid is CCc1ccc(CCNCNc2nnc(-c3ccc4n[nH]c(C)c4c3)s2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid?

The InChIKey is QZCBWSUZUZUFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S.C2HF3O2/c1-3-15-4-6-16(7-5-15)10-11-22-13-23-21-27-26-20(28-21)17-8-9-19-18(12-17)14(2)24-25-19;3-2(4,5)1(6)7/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,23,27)(H,24,25);(H,6,7).

What are the key properties of N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid?

N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid has a molecular weight of 506.55 g/mol, XLogP of 4.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-ethylphenyl)ethyl]-N'-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]methanediamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).