3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine

C8H8Cl2N6 — CID 129044191

IUPAC3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(N)c(Cl)c2)n[nH]1
InChIInChI=1S/C8H8Cl2N6/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,11H2,(H4,12,13,14,15,16)
InChIKeyLLIOXUMDGDGDLK-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.02
Rot. Bonds2

About 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129044191) has the molecular formula C8H8Cl2N6 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID129044191
Molecular FormulaC8H8Cl2N6
Molecular Weight259.10 g/mol
Exact Mass258.02
IUPAC Name3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(N)c(Cl)c2)n[nH]1
InChIInChI=1S/C8H8Cl2N6/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,11H2,(H4,12,13,14,15,16)
InChIKeyLLIOXUMDGDGDLK-UHFFFAOYSA-N
XLogP2.02
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine 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 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine (CID 129044191) is 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(N)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LLIOXUMDGDGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N6/c9-4-1-3(2-5(10)6(4)11)13-8-14-7(12)15-16-8/h1-2H,11H2,(H4,12,13,14,15,16).
What are the key properties of 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 259.10 g/mol, XLogP of 2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129044191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).