4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione

C13H11Cl2N5S — CID 51368454

IUPAC4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Cl)ccc2Cl)ccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C13H11Cl2N5S/c1-19-10(8-6-7(14)2-3-9(8)15)4-5-11(19)12-17-18-13(21)20(12)16/h2-6H,16H2,1H3,(H,18,21)
InChIKeyIODXQNINGWKWCC-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.63
Rot. Bonds2

About 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione

4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 51368454) has the molecular formula C13H11Cl2N5S and a molecular weight of 340.24 g/mol. Its IUPAC name is 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID51368454
Molecular FormulaC13H11Cl2N5S
Molecular Weight340.24 g/mol
Exact Mass339.01
IUPAC Name4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Cl)ccc2Cl)ccc1-c1n[nH]c(=S)n1N
InChIInChI=1S/C13H11Cl2N5S/c1-19-10(8-6-7(14)2-3-9(8)15)4-5-11(19)12-17-18-13(21)20(12)16/h2-6H,16H2,1H3,(H,18,21)
InChIKeyIODXQNINGWKWCC-UHFFFAOYSA-N
XLogP3.63
TPSA64.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione 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 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione (CID 51368454) is 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc(Cl)ccc2Cl)ccc1-c1n[nH]c(=S)n1N.
What is the InChIKey of 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is IODXQNINGWKWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5S/c1-19-10(8-6-7(14)2-3-9(8)15)4-5-11(19)12-17-18-13(21)20(12)16/h2-6H,16H2,1H3,(H,18,21).
What are the key properties of 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 340.24 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[5-(2,5-dichlorophenyl)-1-methylpyrrol-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51368454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).