[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid

C16H24BN5O3 — CID 21464933

IUPAC[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
SMILESNCCCCC(NC(=O)Cn1ncnc1Cc1ccccc1)B(O)O
InChIInChI=1S/C16H24BN5O3/c18-9-5-4-8-14(17(24)25)21-16(23)11-22-15(19-12-20-22)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,24-25H,4-5,8-11,18H2,(H,21,23)
InChIKeyZKGFTGRTPDOWOP-UHFFFAOYSA-N
MW345.21 g/mol
LogP-0.51
Rot. Bonds10

About [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid

[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid (PubChem CID 21464933) has the molecular formula C16H24BN5O3 and a molecular weight of 345.21 g/mol. Its IUPAC name is [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
PubChem CID21464933
Molecular FormulaC16H24BN5O3
Molecular Weight345.21 g/mol
Exact Mass345.20
IUPAC Name[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid
SMILESNCCCCC(NC(=O)Cn1ncnc1Cc1ccccc1)B(O)O
InChIInChI=1S/C16H24BN5O3/c18-9-5-4-8-14(17(24)25)21-16(23)11-22-15(19-12-20-22)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,24-25H,4-5,8-11,18H2,(H,21,23)
InChIKeyZKGFTGRTPDOWOP-UHFFFAOYSA-N
XLogP-0.51
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid?
The IUPAC name of [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid (CID 21464933) is [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid.
What is the SMILES notation for [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid?
The canonical SMILES for [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid is NCCCCC(NC(=O)Cn1ncnc1Cc1ccccc1)B(O)O.
What is the InChIKey of [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid?
The InChIKey is ZKGFTGRTPDOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN5O3/c18-9-5-4-8-14(17(24)25)21-16(23)11-22-15(19-12-20-22)10-13-6-2-1-3-7-13/h1-3,6-7,12,14,24-25H,4-5,8-11,18H2,(H,21,23).
What are the key properties of [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid?
[5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid has a molecular weight of 345.21 g/mol, XLogP of -0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[[2-(5-benzyl-1,2,4-triazol-1-yl)acetyl]amino]pentyl]boronic acid is sourced from PubChem (CID 21464933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).