(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H12BN3O4S — CID 86725185

IUPAC(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCn1cnnc1S[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BN3O4S/c1-16-6-14-15-12(16)21-9-5-7-3-2-4-8(11(17)18)10(7)20-13(9)19/h2-4,6,9,19H,5H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyAACIBFQODSFWKO-VIFPVBQESA-N
MW305.12 g/mol
LogP0.63
Rot. Bonds3

About (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 86725185) has the molecular formula C12H12BN3O4S and a molecular weight of 305.12 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID86725185
Molecular FormulaC12H12BN3O4S
Molecular Weight305.12 g/mol
Exact Mass305.06
IUPAC Name(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCn1cnnc1S[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BN3O4S/c1-16-6-14-15-12(16)21-9-5-7-3-2-4-8(11(17)18)10(7)20-13(9)19/h2-4,6,9,19H,5H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyAACIBFQODSFWKO-VIFPVBQESA-N
XLogP0.63
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 86725185) is (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cn1cnnc1S[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is AACIBFQODSFWKO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BN3O4S/c1-16-6-14-15-12(16)21-9-5-7-3-2-4-8(11(17)18)10(7)20-13(9)19/h2-4,6,9,19H,5H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 305.12 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 86725185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).