[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid

C12H15BN4O3 — CID 122180393

IUPAC[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C12H15BN4O3/c1-9(18)14-12(13(19)20)8-17-7-11(15-16-17)10-5-3-2-4-6-10/h2-7,12,19-20H,8H2,1H3,(H,14,18)/t12-/m0/s1
InChIKeyXHSHHSWTRXLMIH-LBPRGKRZSA-N
MW274.09 g/mol
LogP-0.54
Rot. Bonds5

About [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid

[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid (PubChem CID 122180393) has the molecular formula C12H15BN4O3 and a molecular weight of 274.09 g/mol. Its IUPAC name is [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
PubChem CID122180393
Molecular FormulaC12H15BN4O3
Molecular Weight274.09 g/mol
Exact Mass274.12
IUPAC Name[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
SMILESCC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C12H15BN4O3/c1-9(18)14-12(13(19)20)8-17-7-11(15-16-17)10-5-3-2-4-6-10/h2-7,12,19-20H,8H2,1H3,(H,14,18)/t12-/m0/s1
InChIKeyXHSHHSWTRXLMIH-LBPRGKRZSA-N
XLogP-0.54
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]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

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034
[4-[(4-Phenyltriazol-1-yl)methyl]phenyl]boronic acid
CID 44518171
6-(Phenyl)triazolylhexahydroxamic acid
CID 25014636
7-(Phenyl)triazolylheptahydroxamic acid
CID 25014637
8-(Phenyl)triazolyloctahydroxamic acid
CID 25068424
6-(4-Anilyl)triazolylhexahydroxamic acid
CID 25068428
5-(Phenyl)triazolylpentahydroxamic acid
CID 44585337
6-(4-Tolyl)triazolylhexahydroxamic acid
CID 44585348
6-(3-Tolyl)triazolylhexahydroxamic acid
CID 44585349
N-hydroxy-6-[4-(2-methylphenyl)triazol-1-yl]hexanamide
CID 44585350
7-(2-Tolyl)triazolylheptahydroxamamic acid
CID 46200966

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid (CID 122180393) is [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid is CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O.
What is the InChIKey of [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The InChIKey is XHSHHSWTRXLMIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BN4O3/c1-9(18)14-12(13(19)20)8-17-7-11(15-16-17)10-5-3-2-4-6-10/h2-7,12,19-20H,8H2,1H3,(H,14,18)/t12-/m0/s1.
What are the key properties of [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
[(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid has a molecular weight of 274.09 g/mol, XLogP of -0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-acetamido-2-(4-phenyltriazol-1-yl)ethyl]boronic acid is sourced from PubChem (CID 122180393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).