5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole

C11H12BN3O2S — CID 90274797

IUPAC5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole
SMILESCc1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C11H12BN3O2S/c1-7-3-2-4-8-5-9(12(16)17-10(7)8)18-11-13-6-14-15-11/h2-4,6,9,16H,5H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKeyYMKQUTNXKSTYCE-VIFPVBQESA-N
MW261.12 g/mol
LogP1.23
Rot. Bonds2

About 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole

5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole (PubChem CID 90274797) has the molecular formula C11H12BN3O2S and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole
PubChem CID90274797
Molecular FormulaC11H12BN3O2S
Molecular Weight261.12 g/mol
Exact Mass261.07
IUPAC Name5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole
SMILESCc1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2
InChIInChI=1S/C11H12BN3O2S/c1-7-3-2-4-8-5-9(12(16)17-10(7)8)18-11-13-6-14-15-11/h2-4,6,9,16H,5H2,1H3,(H,13,14,15)/t9-/m0/s1
InChIKeyYMKQUTNXKSTYCE-VIFPVBQESA-N
XLogP1.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole (CID 90274797) is 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole is Cc1cccc2c1OB(O)[C@@H](Sc1ncn[nH]1)C2.
What is the InChIKey of 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole?
The InChIKey is YMKQUTNXKSTYCE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BN3O2S/c1-7-3-2-4-8-5-9(12(16)17-10(7)8)18-11-13-6-14-15-11/h2-4,6,9,16H,5H2,1H3,(H,13,14,15)/t9-/m0/s1.
What are the key properties of 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole?
5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole has a molecular weight of 261.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 90274797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).