1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid

C11H13BN6O5S — CID 164917911

IUPAC1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(CSc1ncccn1)NC(Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C11H13BN6O5S/c19-9(6-24-11-13-2-1-3-14-11)15-8(12(22)23)5-18-4-7(10(20)21)16-17-18/h1-4,8,22-23H,5-6H2,(H,15,19)(H,20,21)
InChIKeyBGBLVBSPHNOOAB-UHFFFAOYSA-N
MW352.14 g/mol
LogP-1.94
Rot. Bonds8

About 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 164917911) has the molecular formula C11H13BN6O5S and a molecular weight of 352.14 g/mol. Its IUPAC name is 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID164917911
Molecular FormulaC11H13BN6O5S
Molecular Weight352.14 g/mol
Exact Mass352.08
IUPAC Name1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(CSc1ncccn1)NC(Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C11H13BN6O5S/c19-9(6-24-11-13-2-1-3-14-11)15-8(12(22)23)5-18-4-7(10(20)21)16-17-18/h1-4,8,22-23H,5-6H2,(H,15,19)(H,20,21)
InChIKeyBGBLVBSPHNOOAB-UHFFFAOYSA-N
XLogP-1.94
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid (CID 164917911) is 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid is O=C(CSc1ncccn1)NC(Cn1cc(C(=O)O)nn1)B(O)O.
What is the InChIKey of 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is BGBLVBSPHNOOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN6O5S/c19-9(6-24-11-13-2-1-3-14-11)15-8(12(22)23)5-18-4-7(10(20)21)16-17-18/h1-4,8,22-23H,5-6H2,(H,15,19)(H,20,21).
What are the key properties of 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 352.14 g/mol, XLogP of -1.94, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-borono-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 164917911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).