[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

C15H21BN4O3 — CID 155517370

IUPAC[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-11(2)8-14(16(22)23)17-15(21)13-10-20(19-18-13)9-12-6-4-3-5-7-12/h3-7,10-11,14,22-23H,8-9H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyTWDIPTOATPADJK-AWEZNQCLSA-N
MW316.17 g/mol
LogP0.48
Rot. Bonds7

About [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155517370) has the molecular formula C15H21BN4O3 and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID155517370
Molecular FormulaC15H21BN4O3
Molecular Weight316.17 g/mol
Exact Mass316.17
IUPAC Name[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-11(2)8-14(16(22)23)17-15(21)13-10-20(19-18-13)9-12-6-4-3-5-7-12/h3-7,10-11,14,22-23H,8-9H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyTWDIPTOATPADJK-AWEZNQCLSA-N
XLogP0.48
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Rufinamide
CID 129228
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
CID 155540444
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155554765
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 11622528
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155517370) is [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1cn(Cc2ccccc2)nn1)B(O)O.
What is the InChIKey of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is TWDIPTOATPADJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-11(2)8-14(16(22)23)17-15(21)13-10-20(19-18-13)9-12-6-4-3-5-7-12/h3-7,10-11,14,22-23H,8-9H2,1-2H3,(H,17,21)/t14-/m0/s1.
What are the key properties of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155517370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).