[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

C15H21BN4O3 — CID 155563323

IUPAC[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1ncn(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-11(2)8-13(16(22)23)18-15(21)14-17-10-20(19-14)9-12-6-4-3-5-7-12/h3-7,10-11,13,22-23H,8-9H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRDAFLCPQRVOUNX-ZDUSSCGKSA-N
MW316.17 g/mol
LogP0.48
Rot. Bonds7

About [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155563323) has the molecular formula C15H21BN4O3 and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID155563323
Molecular FormulaC15H21BN4O3
Molecular Weight316.17 g/mol
Exact Mass316.17
IUPAC Name[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1ncn(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-11(2)8-13(16(22)23)18-15(21)14-17-10-20(19-14)9-12-6-4-3-5-7-12/h3-7,10-11,13,22-23H,8-9H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyRDAFLCPQRVOUNX-ZDUSSCGKSA-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'}

Analyze [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid with MolForge

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Related Compounds

N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-(2-phenylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 1378149
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-[(1S)-1-phenylethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 11957302
[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155532867
N-(2,5-difluorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 3836485
US10947226, Example 2
CID 139368171
US11845767, Example 253
CID 155738249
US11845767, Example 333
CID 170795432
US11845767, Example 359
CID 170795457
US11845767, Example 360
CID 170795458

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155563323) is [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1ncn(Cc2ccccc2)n1)B(O)O.
What is the InChIKey of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is RDAFLCPQRVOUNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-11(2)8-13(16(22)23)18-15(21)14-17-10-20(19-14)9-12-6-4-3-5-7-12/h3-7,10-11,13,22-23H,8-9H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(1-benzyl-1,2,4-triazole-3-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-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).