[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

C16H18BN5O3S — CID 71550249

IUPAC[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESNc1cccc(-c2cn(C[C@H](NC(=O)Cc3cccs3)B(O)O)nn2)c1
InChIInChI=1S/C16H18BN5O3S/c18-12-4-1-3-11(7-12)14-9-22(21-20-14)10-15(17(24)25)19-16(23)8-13-5-2-6-26-13/h1-7,9,15,24-25H,8,10,18H2,(H,19,23)/t15-/m0/s1
InChIKeyXHDDNBKGPAEKIK-HNNXBMFYSA-N
MW371.23 g/mol
LogP0.33
Rot. Bonds7

About [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid

[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 71550249) has the molecular formula C16H18BN5O3S and a molecular weight of 371.23 g/mol. Its IUPAC name is [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID71550249
Molecular FormulaC16H18BN5O3S
Molecular Weight371.23 g/mol
Exact Mass371.12
IUPAC Name[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
SMILESNc1cccc(-c2cn(C[C@H](NC(=O)Cc3cccs3)B(O)O)nn2)c1
InChIInChI=1S/C16H18BN5O3S/c18-12-4-1-3-11(7-12)14-9-22(21-20-14)10-15(17(24)25)19-16(23)8-13-5-2-6-26-13/h1-7,9,15,24-25H,8,10,18H2,(H,19,23)/t15-/m0/s1
InChIKeyXHDDNBKGPAEKIK-HNNXBMFYSA-N
XLogP0.33
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid (CID 71550249) is [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is Nc1cccc(-c2cn(C[C@H](NC(=O)Cc3cccs3)B(O)O)nn2)c1.
What is the InChIKey of [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is XHDDNBKGPAEKIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18BN5O3S/c18-12-4-1-3-11(7-12)14-9-22(21-20-14)10-15(17(24)25)19-16(23)8-13-5-2-6-26-13/h1-7,9,15,24-25H,8,10,18H2,(H,19,23)/t15-/m0/s1.
What are the key properties of [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid?
[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 371.23 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 71550249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).