1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid

C₁₉H₂₃F₃N₆O₂S — CID 154924646

About 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid

1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154924646) has the molecular formula C₁₉H₂₃F₃N₆O₂S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
• PubChem CID: 154924646
• Molecular Formula: C₁₉H₂₃F₃N₆O₂S
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.16
• IUPAC Name: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
• SMILES: CCn1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N6S.C2HF3O2/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15;3-2(4,5)1(6)7/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3;(H,6,7)
• InChIKey: OPRBXNBQRAIQBN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 89.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid (CID 154924646) is 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is CCn1cc(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?

The InChIKey is OPRBXNBQRAIQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S.C2HF3O2/c1-2-22-11-14(9-18-22)10-21-6-3-16(4-7-21)23-12-17(19-20-23)15-5-8-24-13-15;3-2(4,5)1(6)7/h5,8-9,11-13,16H,2-4,6-7,10H2,1H3;(H,6,7).

What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid?

1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154924646 — identifiers, structure, computed properties (public domain)

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