[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid

C17H16BClN4O3 — CID 155552083

IUPAC[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H16BClN4O3/c19-13-8-6-12(7-9-13)10-16(18(25)26)20-17(24)15-11-23(22-21-15)14-4-2-1-3-5-14/h1-9,11,16,25-26H,10H2,(H,20,24)/t16-/m0/s1
InChIKeyHPURSNFBXSUXRD-INIZCTEOSA-N
MW370.61 g/mol
LogP1.27
Rot. Bonds6

About [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid

[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid (PubChem CID 155552083) has the molecular formula C17H16BClN4O3 and a molecular weight of 370.61 g/mol. Its IUPAC name is [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
PubChem CID155552083
Molecular FormulaC17H16BClN4O3
Molecular Weight370.61 g/mol
Exact Mass370.10
IUPAC Name[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H16BClN4O3/c19-13-8-6-12(7-9-13)10-16(18(25)26)20-17(24)15-11-23(22-21-15)14-4-2-1-3-5-14/h1-9,11,16,25-26H,10H2,(H,20,24)/t16-/m0/s1
InChIKeyHPURSNFBXSUXRD-INIZCTEOSA-N
XLogP1.27
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid (CID 155552083) is [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid?
The InChIKey is HPURSNFBXSUXRD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16BClN4O3/c19-13-8-6-12(7-9-13)10-16(18(25)26)20-17(24)15-11-23(22-21-15)14-4-2-1-3-5-14/h1-9,11,16,25-26H,10H2,(H,20,24)/t16-/m0/s1.
What are the key properties of [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid?
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid has a molecular weight of 370.61 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid is sourced from PubChem (CID 155552083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).