methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

C26H28F3N4O3S+ — CID 169148471

About methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate

methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 169148471) has the molecular formula C26H28F3N4O3S+ and a molecular weight of 533.60 g/mol. Its IUPAC name is methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
• PubChem CID: 169148471
• Molecular Formula: C26H28F3N4O3S+
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)N1C=C(CNCCc2ccc(-c3ccccc3)s2)[NH2+]N1
• InChI: InChI=1S/C26H27F3N4O3S/c1-35-25(34)23(15-18-7-9-21(10-8-18)36-26(27,28)29)33-17-20(31-32-33)16-30-14-13-22-11-12-24(37-22)19-5-3-2-4-6-19/h2-12,17,23,30-32H,13-16H2,1H3/p+1/t23-/m0/s1
• InChIKey: OUVSAOSKHLRREU-QHCPKHFHSA-O
• XLogP: 3.37
• TPSA: 79.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 169148471) is methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(F)(F)F)cc1)N1C=C(CNCCc2ccc(-c3ccccc3)s2)[NH2+]N1.

What is the InChIKey of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

The InChIKey is OUVSAOSKHLRREU-QHCPKHFHSA-O. The full InChI is InChI=1S/C26H27F3N4O3S/c1-35-25(34)23(15-18-7-9-21(10-8-18)36-26(27,28)29)33-17-20(31-32-33)16-30-14-13-22-11-12-24(37-22)19-5-3-2-4-6-19/h2-12,17,23,30-32H,13-16H2,1H3/p+1/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate?

methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 533.60 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-[[2-(5-phenylthiophen-2-yl)ethylamino]methyl]-1,2-dihydrotriazol-1-ium-3-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 169148471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).