(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H12BN3O4S — CID 158049784

IUPAC(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C12H12BN3O4S/c1-6-2-3-7-4-8(21-12-14-5-15-16-12)13(19)20-10(7)9(6)11(17)18/h2-3,5,8,19H,4H2,1H3,(H,17,18)(H,14,15,16)/t8-/m0/s1
InChIKeyVXWMSRFUOBGIQM-QMMMGPOBSA-N
MW305.12 g/mol
LogP0.93
Rot. Bonds3

About (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158049784) has the molecular formula C12H12BN3O4S and a molecular weight of 305.12 g/mol. Its IUPAC name is (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158049784
Molecular FormulaC12H12BN3O4S
Molecular Weight305.12 g/mol
Exact Mass305.06
IUPAC Name(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C12H12BN3O4S/c1-6-2-3-7-4-8(21-12-14-5-15-16-12)13(19)20-10(7)9(6)11(17)18/h2-3,5,8,19H,4H2,1H3,(H,17,18)(H,14,15,16)/t8-/m0/s1
InChIKeyVXWMSRFUOBGIQM-QMMMGPOBSA-N
XLogP0.93
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 50.93
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-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158049784) is (3R)-2-hydroxy-7-methyl-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-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1ncn[nH]1)C2.
What is the InChIKey of (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is VXWMSRFUOBGIQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BN3O4S/c1-6-2-3-7-4-8(21-12-14-5-15-16-12)13(19)20-10(7)9(6)11(17)18/h2-3,5,8,19H,4H2,1H3,(H,17,18)(H,14,15,16)/t8-/m0/s1.
What are the key properties of (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 305.12 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158049784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).