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

C8H6Cl2N4S — CID 64574516

IUPAC3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2N4S/c9-4-1-2-6(5(10)3-4)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15)
InChIKeyZVWKOXWMNYQSAL-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.82
Rot. Bonds1

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

3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64574516) has the molecular formula C8H6Cl2N4S and a molecular weight of 261.14 g/mol. Its IUPAC name is 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64574516
Molecular FormulaC8H6Cl2N4S
Molecular Weight261.14 g/mol
Exact Mass259.97
IUPAC Name3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2N4S/c9-4-1-2-6(5(10)3-4)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15)
InChIKeyZVWKOXWMNYQSAL-UHFFFAOYSA-N
XLogP2.82
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 64574516) is 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVWKOXWMNYQSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4S/c9-4-1-2-6(5(10)3-4)14-7(11)12-13-8(14)15/h1-3H,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 261.14 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64574516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).