(3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H16BN3O4S — CID 157208025

IUPAC(3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncn1C)C2
InChIInChI=1S/C14H16BN3O4S/c1-3-8-4-5-9-6-10(23-14-17-16-7-18(14)2)15(21)22-12(9)11(8)13(19)20/h4-5,7,10,21H,3,6H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyWHUAWNLJHUXNCY-JTQLQIEISA-N
MW333.18 g/mol
LogP1.19
Rot. Bonds4

About (3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 157208025) has the molecular formula C14H16BN3O4S and a molecular weight of 333.18 g/mol. Its IUPAC name is (3R)-7-ethyl-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)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID157208025
Molecular FormulaC14H16BN3O4S
Molecular Weight333.18 g/mol
Exact Mass333.10
IUPAC Name(3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncn1C)C2
InChIInChI=1S/C14H16BN3O4S/c1-3-8-4-5-9-6-10(23-14-17-16-7-18(14)2)15(21)22-12(9)11(8)13(19)20/h4-5,7,10,21H,3,6H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyWHUAWNLJHUXNCY-JTQLQIEISA-N
XLogP1.19
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-hydroxy-7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514094
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methoxy-6-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(1-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;carbon dioxide;(3R)-2-hydroxy-7-methoxy-3-[(4-propyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 162089883
(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158049784
(3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140786635
(3R)-2-hydroxy-7-methoxy-3-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514088
2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144990864
(3R)-2-hydroxy-3-[[5-(2-oxopropyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158259172
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(1,2-dihydrotriazol-3-yl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144990834
(3R)-3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]sulfanyl-2-hydroxy-7-methylsulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142514050
2-hydroxy-3-(2H-triazol-4-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271469
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 7326586
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 63100140

Frequently Asked Questions

What is the IUPAC name of (3R)-7-ethyl-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)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 157208025) is (3R)-7-ethyl-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)-7-ethyl-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)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncn1C)C2.
What is the InChIKey of (3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WHUAWNLJHUXNCY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BN3O4S/c1-3-8-4-5-9-6-10(23-14-17-16-7-18(14)2)15(21)22-12(9)11(8)13(19)20/h4-5,7,10,21H,3,6H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3R)-7-ethyl-2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-7-ethyl-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 333.18 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-ethyl-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 157208025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).