[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid

C10H12BN3O2S — CID 54969387

IUPAC[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nc(SCc2ccccc2B(O)O)n[nH]1
InChIInChI=1S/C10H12BN3O2S/c1-7-12-10(14-13-7)17-6-8-4-2-3-5-9(8)11(15)16/h2-5,15-16H,6H2,1H3,(H,12,13,14)
InChIKeyDIIJBHLDUCNINM-UHFFFAOYSA-N
MW249.10 g/mol
LogP0.09
Rot. Bonds4

About [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid

[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 54969387) has the molecular formula C10H12BN3O2S and a molecular weight of 249.10 g/mol. Its IUPAC name is [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID54969387
Molecular FormulaC10H12BN3O2S
Molecular Weight249.10 g/mol
Exact Mass249.07
IUPAC Name[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nc(SCc2ccccc2B(O)O)n[nH]1
InChIInChI=1S/C10H12BN3O2S/c1-7-12-10(14-13-7)17-6-8-4-2-3-5-9(8)11(15)16/h2-5,15-16H,6H2,1H3,(H,12,13,14)
InChIKeyDIIJBHLDUCNINM-UHFFFAOYSA-N
XLogP0.09
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromothiophen-3-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 130771180
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903513
[2-[(4-fluorophenyl)sulfanylmethyl]phenyl]boronic acid
CID 54968934
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914831
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 55029322
2-benzyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656576
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 61346098
2-methoxy-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-phenylacetamide
CID 91791842
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrazole-5-carboxylate
CID 138048435
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (CID 54969387) is [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is Cc1nc(SCc2ccccc2B(O)O)n[nH]1.
What is the InChIKey of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is DIIJBHLDUCNINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN3O2S/c1-7-12-10(14-13-7)17-6-8-4-2-3-5-9(8)11(15)16/h2-5,15-16H,6H2,1H3,(H,12,13,14).
What are the key properties of [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 249.10 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 54969387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).