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

C18H18BClN4O3 — CID 155540444

IUPAC[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18BClN4O3/c20-15-8-6-13(7-9-15)10-17(19(26)27)21-18(25)16-12-24(23-22-16)11-14-4-2-1-3-5-14/h1-9,12,17,26-27H,10-11H2,(H,21,25)/t17-/m0/s1
InChIKeyGUGJUIPVLVFKCT-KRWDZBQOSA-N
MW384.63 g/mol
LogP1.33
Rot. Bonds7

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

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid (PubChem CID 155540444) has the molecular formula C18H18BClN4O3 and a molecular weight of 384.63 g/mol. Its IUPAC name is [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
PubChem CID155540444
Molecular FormulaC18H18BClN4O3
Molecular Weight384.63 g/mol
Exact Mass384.12
IUPAC Name[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C18H18BClN4O3/c20-15-8-6-13(7-9-15)10-17(19(26)27)21-18(25)16-12-24(23-22-16)11-14-4-2-1-3-5-14/h1-9,12,17,26-27H,10-11H2,(H,21,25)/t17-/m0/s1
InChIKeyGUGJUIPVLVFKCT-KRWDZBQOSA-N
XLogP1.33
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.63
LogP ≤ 51.33
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)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid (CID 155540444) is [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)B(O)O)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
The InChIKey is GUGJUIPVLVFKCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18BClN4O3/c20-15-8-6-13(7-9-15)10-17(19(26)27)21-18(25)16-12-24(23-22-16)11-14-4-2-1-3-5-14/h1-9,12,17,26-27H,10-11H2,(H,21,25)/t17-/m0/s1.
What are the key properties of [(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid?
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid has a molecular weight of 384.63 g/mol, XLogP of 1.33, 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]-2-(4-chlorophenyl)ethyl]boronic acid is sourced from PubChem (CID 155540444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).