1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile

C13H14BrN5 — CID 55157541

IUPAC1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile
SMILESCCC(N)C(c1ccc(Br)cc1)n1cnc(C#N)n1
InChIInChI=1S/C13H14BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2,16H2,1H3
InChIKeyQZASMBBUSQSHBA-UHFFFAOYSA-N
MW320.19 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 55157541) has the molecular formula C13H14BrN5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile
PubChem CID55157541
Molecular FormulaC13H14BrN5
Molecular Weight320.19 g/mol
Exact Mass319.04
IUPAC Name1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile
SMILESCCC(N)C(c1ccc(Br)cc1)n1cnc(C#N)n1
InChIInChI=1S/C13H14BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2,16H2,1H3
InChIKeyQZASMBBUSQSHBA-UHFFFAOYSA-N
XLogP2.24
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile (CID 55157541) is 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile is CCC(N)C(c1ccc(Br)cc1)n1cnc(C#N)n1.
What is the InChIKey of 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is QZASMBBUSQSHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5/c1-2-11(16)13(9-3-5-10(14)6-4-9)19-8-17-12(7-15)18-19/h3-6,8,11,13H,2,16H2,1H3.
What are the key properties of 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 320.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-bromophenyl)butyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 55157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).