[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

C15H21BN4O3 — CID 155532867

IUPAC[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1n[nH]c(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-10(2)8-12(16(22)23)17-15(21)14-18-13(19-20-14)9-11-6-4-3-5-7-11/h3-7,10,12,22-23H,8-9H2,1-2H3,(H,17,21)(H,18,19,20)/t12-/m0/s1
InChIKeyLEILZOBPIUVFAW-LBPRGKRZSA-N
MW316.17 g/mol
LogP0.55
Rot. Bonds7

About [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155532867) has the molecular formula C15H21BN4O3 and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID155532867
Molecular FormulaC15H21BN4O3
Molecular Weight316.17 g/mol
Exact Mass316.17
IUPAC Name[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1n[nH]c(Cc2ccccc2)n1)B(O)O
InChIInChI=1S/C15H21BN4O3/c1-10(2)8-12(16(22)23)17-15(21)14-18-13(19-20-14)9-11-6-4-3-5-7-11/h3-7,10,12,22-23H,8-9H2,1-2H3,(H,17,21)(H,18,19,20)/t12-/m0/s1
InChIKeyLEILZOBPIUVFAW-LBPRGKRZSA-N
XLogP0.55
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155532867) is [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1n[nH]c(Cc2ccccc2)n1)B(O)O.
What is the InChIKey of [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is LEILZOBPIUVFAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-10(2)8-12(16(22)23)17-15(21)14-18-13(19-20-14)9-11-6-4-3-5-7-11/h3-7,10,12,22-23H,8-9H2,1-2H3,(H,17,21)(H,18,19,20)/t12-/m0/s1.
What are the key properties of [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155532867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).