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

C8H8N4S — CID 679156

IUPAC5-amino-2-phenyl-1H-1,2,4-triazole-3-thione
SMILESNc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C8H8N4S/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13)
InChIKeyLGTVZBMFUQZSDK-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.51
Rot. Bonds1

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

5-amino-2-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 679156) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-amino-2-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID679156
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name5-amino-2-phenyl-1H-1,2,4-triazole-3-thione
SMILESNc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C8H8N4S/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13)
InChIKeyLGTVZBMFUQZSDK-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione (CID 679156) is 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione is Nc1nc(=S)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is LGTVZBMFUQZSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c9-7-10-8(13)12(11-7)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,13).
What are the key properties of 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione?
5-amino-2-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 192.25 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 679156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).