tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate

C23H23BrN6O3 — CID 68738058

IUPACtert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(NC(=O)CBr)c2cc(-c3cn(Cc4ccccc4)nn3)ccc21
InChIInChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)30-19-10-9-16(11-17(19)21(27-30)25-20(31)12-24)18-14-29(28-26-18)13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,27,31)
InChIKeyPKJQEVFWRFSQDK-UHFFFAOYSA-N
MW511.38 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate

tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate (PubChem CID 68738058) has the molecular formula C23H23BrN6O3 and a molecular weight of 511.38 g/mol. Its IUPAC name is tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate
PubChem CID68738058
Molecular FormulaC23H23BrN6O3
Molecular Weight511.38 g/mol
Exact Mass510.10
IUPAC Nametert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(NC(=O)CBr)c2cc(-c3cn(Cc4ccccc4)nn3)ccc21
InChIInChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)30-19-10-9-16(11-17(19)21(27-30)25-20(31)12-24)18-14-29(28-26-18)13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,27,31)
InChIKeyPKJQEVFWRFSQDK-UHFFFAOYSA-N
XLogP4.46
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(1-benzyltriazol-4-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 53496819
tert-butyl 5-(3-aminophenyl)-6-methyl-3-[(2-phenylacetyl)amino]indazole-1-carboxylate
CID 142662920
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
N-(1-benzyltriazol-4-yl)-2-methoxy-2-methylpropanamide
CID 99834227
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
2-[[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]-methylamino]acetamide
CID 68736979
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
1-[3-(1-benzyltriazol-4-yl)phenyl]-3-(2-hydroxyethyl)urea
CID 75427418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate (CID 68738058) is tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(NC(=O)CBr)c2cc(-c3cn(Cc4ccccc4)nn3)ccc21.
What is the InChIKey of tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate?
The InChIKey is PKJQEVFWRFSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O3/c1-23(2,3)33-22(32)30-19-10-9-16(11-17(19)21(27-30)25-20(31)12-24)18-14-29(28-26-18)13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,27,31).
What are the key properties of tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate?
tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate has a molecular weight of 511.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-benzyltriazol-4-yl)-3-[(2-bromoacetyl)amino]indazole-1-carboxylate is sourced from PubChem (CID 68738058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).