2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C11H10BN3O4S — CID 90271469

IUPAC2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(Sc1cn[nH]n1)C2
InChIInChI=1S/C11H10BN3O4S/c16-11(17)7-3-1-2-6-4-8(12(18)19-10(6)7)20-9-5-13-15-14-9/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15)
InChIKeyFYFNUDAQMDYXMT-UHFFFAOYSA-N
MW291.10 g/mol
LogP0.62
Rot. Bonds3

About 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271469) has the molecular formula C11H10BN3O4S and a molecular weight of 291.10 g/mol. Its IUPAC name is 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271469
Molecular FormulaC11H10BN3O4S
Molecular Weight291.10 g/mol
Exact Mass291.05
IUPAC Name2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(Sc1cn[nH]n1)C2
InChIInChI=1S/C11H10BN3O4S/c16-11(17)7-3-1-2-6-4-8(12(18)19-10(6)7)20-9-5-13-15-14-9/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15)
InChIKeyFYFNUDAQMDYXMT-UHFFFAOYSA-N
XLogP0.62
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271469) is 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)C(Sc1cn[nH]n1)C2.
What is the InChIKey of 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is FYFNUDAQMDYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN3O4S/c16-11(17)7-3-1-2-6-4-8(12(18)19-10(6)7)20-9-5-13-15-14-9/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 291.10 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).