[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

C16H17BN4O3S — CID 71550247

IUPAC[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C16H17BN4O3S/c22-16(9-13-7-4-8-25-13)18-15(17(23)24)11-21-10-14(19-20-21)12-5-2-1-3-6-12/h1-8,10,15,23-24H,9,11H2,(H,18,22)/t15-/m0/s1
InChIKeyRMCDOIPZMLAQDA-HNNXBMFYSA-N
MW356.22 g/mol
LogP0.75
Rot. Bonds7

About [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 71550247) has the molecular formula C16H17BN4O3S and a molecular weight of 356.22 g/mol. Its IUPAC name is [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID71550247
Molecular FormulaC16H17BN4O3S
Molecular Weight356.22 g/mol
Exact Mass356.11
IUPAC Name[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1cccs1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C16H17BN4O3S/c22-16(9-13-7-4-8-25-13)18-15(17(23)24)11-21-10-14(19-20-21)12-5-2-1-3-6-12/h1-8,10,15,23-24H,9,11H2,(H,18,22)/t15-/m0/s1
InChIKeyRMCDOIPZMLAQDA-HNNXBMFYSA-N
XLogP0.75
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (CID 71550247) is [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1cccs1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O.
What is the InChIKey of [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is RMCDOIPZMLAQDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BN4O3S/c22-16(9-13-7-4-8-25-13)18-15(17(23)24)11-21-10-14(19-20-21)12-5-2-1-3-6-12/h1-8,10,15,23-24H,9,11H2,(H,18,22)/t15-/m0/s1.
What are the key properties of [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 356.22 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-phenyltriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 71550247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).