(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C11H10BN3O4S — CID 76900647

IUPAC(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C11H10BN3O4S/c16-10(17)7-3-1-2-6-4-8(12(18)19-9(6)7)20-11-13-5-14-15-11/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyZNJPSPIVHGMOJN-QMMMGPOBSA-N
MW291.10 g/mol
LogP0.62
Rot. Bonds3

About (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76900647) has the molecular formula C11H10BN3O4S and a molecular weight of 291.10 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76900647
Molecular FormulaC11H10BN3O4S
Molecular Weight291.10 g/mol
Exact Mass291.05
IUPAC Name(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C11H10BN3O4S/c16-10(17)7-3-1-2-6-4-8(12(18)19-9(6)7)20-11-13-5-14-15-11/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyZNJPSPIVHGMOJN-QMMMGPOBSA-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 (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76900647) is (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2.
What is the InChIKey of (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ZNJPSPIVHGMOJN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10BN3O4S/c16-10(17)7-3-1-2-6-4-8(12(18)19-9(6)7)20-11-13-5-14-15-11/h1-3,5,8,18H,4H2,(H,16,17)(H,13,14,15)/t8-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-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 (3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76900647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).