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

C11H14BN3O2S — CID 63456783

IUPAC[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2ccc(B(O)O)cc2)n1C
InChIInChI=1S/C11H14BN3O2S/c1-8-13-14-11(15(8)2)18-7-9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,7H2,1-2H3
InChIKeyVAFGIKNXIWWARE-UHFFFAOYSA-N
MW263.13 g/mol
LogP0.10
Rot. Bonds4

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

[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 63456783) has the molecular formula C11H14BN3O2S and a molecular weight of 263.13 g/mol. Its IUPAC name is [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID63456783
Molecular FormulaC11H14BN3O2S
Molecular Weight263.13 g/mol
Exact Mass263.09
IUPAC Name[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2ccc(B(O)O)cc2)n1C
InChIInChI=1S/C11H14BN3O2S/c1-8-13-14-11(15(8)2)18-7-9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,7H2,1-2H3
InChIKeyVAFGIKNXIWWARE-UHFFFAOYSA-N
XLogP0.10
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic 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

3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
CID 63407454
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65479243
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897

Frequently Asked Questions

What is the IUPAC name of [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (CID 63456783) is [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is Cc1nnc(SCc2ccc(B(O)O)cc2)n1C.
What is the InChIKey of [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is VAFGIKNXIWWARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BN3O2S/c1-8-13-14-11(15(8)2)18-7-9-3-5-10(6-4-9)12(16)17/h3-6,16-17H,7H2,1-2H3.
What are the key properties of [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 263.13 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 63456783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).