2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N6O5S — CID 155838206

About 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)

2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838206) has the molecular formula C20H28F6N6O5S and a molecular weight of 578.54 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838206
• Molecular Formula: C20H28F6N6O5S
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.17
• IUPAC Name: 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1nnc2c1C(COCCN(C)C)CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N6OS.2C2HF3O2/c1-4-22-16-13(12-23-7-6-20(2)3)9-21(10-14(16)18-19-22)11-15-17-5-8-24-15;2*3-2(4,5)1(6)7/h5,8,13H,4,6-7,9-12H2,1-3H3;2*(H,6,7)
• InChIKey: ULYKSMKCKGJPJC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 133.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155838206) is 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is CCn1nnc2c1C(COCCN(C)C)CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ULYKSMKCKGJPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS.2C2HF3O2/c1-4-22-16-13(12-23-7-6-20(2)3)9-21(10-14(16)18-19-22)11-15-17-5-8-24-15;2*3-2(4,5)1(6)7/h5,8,13H,4,6-7,9-12H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)?

2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.54 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-7-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).