4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

C11H14BrN5 — CID 65342783

IUPAC4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(Br)ccc1N)c1nncn1C
InChIInChI=1S/C11H14BrN5/c1-7(11-16-14-6-17(11)2)15-10-5-8(12)3-4-9(10)13/h3-7,15H,13H2,1-2H3
InChIKeyDIAPSFDZCLZTCX-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.33
Rot. Bonds3

About 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine

4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 65342783) has the molecular formula C11H14BrN5 and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
PubChem CID65342783
Molecular FormulaC11H14BrN5
Molecular Weight296.17 g/mol
Exact Mass295.04
IUPAC Name4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(Br)ccc1N)c1nncn1C
InChIInChI=1S/C11H14BrN5/c1-7(11-16-14-6-17(11)2)15-10-5-8(12)3-4-9(10)13/h3-7,15H,13H2,1-2H3
InChIKeyDIAPSFDZCLZTCX-UHFFFAOYSA-N
XLogP2.33
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine 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

2-methyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037646
3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 62119547
1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 62118811
4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4,5-diamine
CID 82237287
5-amino-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 62105463
2-amino-4-fluoro-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 62103248
6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoline-5,6-diamine
CID 62118261
2,6-difluoro-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-diamine
CID 55037691
3-chloro-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 62118997
2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,5-diamine
CID 62118630
2-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 104500536
5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 79900697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine (CID 65342783) is 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is CC(Nc1cc(Br)ccc1N)c1nncn1C.
What is the InChIKey of 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is DIAPSFDZCLZTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5/c1-7(11-16-14-6-17(11)2)15-10-5-8(12)3-4-9(10)13/h3-7,15H,13H2,1-2H3.
What are the key properties of 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine?
4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 296.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 65342783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).