3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione

C8H4Cl2N6S2 — CID 65475739

IUPAC3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C8H4Cl2N6S2/c9-2-1-3(10)6(5-4(2)14-18-15-5)16-7(11)12-13-8(16)17/h1H,(H2,11,12)(H,13,17)
InChIKeyVWCXPDRGMHUWJO-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.82
Rot. Bonds1

About 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione

3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 65475739) has the molecular formula C8H4Cl2N6S2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID65475739
Molecular FormulaC8H4Cl2N6S2
Molecular Weight319.20 g/mol
Exact Mass317.93
IUPAC Name3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C8H4Cl2N6S2/c9-2-1-3(10)6(5-4(2)14-18-15-5)16-7(11)12-13-8(16)17/h1H,(H2,11,12)(H,13,17)
InChIKeyVWCXPDRGMHUWJO-UHFFFAOYSA-N
XLogP2.82
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 65475739) is 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VWCXPDRGMHUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N6S2/c9-2-1-3(10)6(5-4(2)14-18-15-5)16-7(11)12-13-8(16)17/h1H,(H2,11,12)(H,13,17).
What are the key properties of 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 319.20 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 65475739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).