4-amino-3-phenyl-1H-1,2,4-triazole-5-thione

C8H8N4S — CID 737082

IUPAC4-amino-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
InChIKeyOKNHZPGPLNUEPC-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.32
Rot. Bonds1

About 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione

4-amino-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 737082) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID737082
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name4-amino-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
InChIKeyOKNHZPGPLNUEPC-UHFFFAOYSA-N
XLogP1.32
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.32
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 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione (CID 737082) is 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OKNHZPGPLNUEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13).
What are the key properties of 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione?
4-amino-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 192.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 737082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).