1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid

C11H13BN4O5S — CID 78095998

IUPAC1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cc1cccs1)NC(Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)
InChIKeyZXGRTNOGXAKRBS-UHFFFAOYSA-N
MW324.13 g/mol
LogP-1.22
Rot. Bonds7

About 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 78095998) has the molecular formula C11H13BN4O5S and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID78095998
Molecular FormulaC11H13BN4O5S
Molecular Weight324.13 g/mol
Exact Mass324.07
IUPAC Name1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid
SMILESO=C(Cc1cccs1)NC(Cn1cc(C(=O)O)nn1)B(O)O
InChIInChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)
InChIKeyZXGRTNOGXAKRBS-UHFFFAOYSA-N
XLogP-1.22
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S02030
CID 71519576
[(1R)-2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
CID 71550389
1-[(thiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 54595868
[(1R)-2-(4-carboxytriazol-1-yl)-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-trihydroxyboranuide
CID 86278047
1-[2-[3-(4-Fluorophenyl)sulfanylpropylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 121861270
1-[(2S)-2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid
CID 123293024
1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid
CID 164917908
1-[2-[Methyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43527688
1-[2-[Methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 55133254
1-[2-oxo-2-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 56771358
1-[2-[Ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61436552
1-[2-[Methyl(1-thiophen-2-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61560431

Frequently Asked Questions

What is the IUPAC name of 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid (CID 78095998) is 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid is O=C(Cc1cccs1)NC(Cn1cc(C(=O)O)nn1)B(O)O.
What is the InChIKey of 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is ZXGRTNOGXAKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 324.13 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-borono-2-[(2-thiophen-2-ylacetyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 78095998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).