5-phenyl-2H-1,2,4-triazine-3-thione

C9H7N3S — CID 3037083

IUPAC5-phenyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(-c2ccccc2)cn[nH]1
InChIInChI=1S/C9H7N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyVWXNWTKUEPUSRZ-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.20
Rot. Bonds1

About 5-phenyl-2H-1,2,4-triazine-3-thione

5-phenyl-2H-1,2,4-triazine-3-thione (PubChem CID 3037083) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 5-phenyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-phenyl-2H-1,2,4-triazine-3-thione
PubChem CID3037083
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name5-phenyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(-c2ccccc2)cn[nH]1
InChIInChI=1S/C9H7N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChIKeyVWXNWTKUEPUSRZ-UHFFFAOYSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-phenyl-2H-1,2,4-triazine-3-thione (CID 3037083) is 5-phenyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-phenyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-phenyl-2H-1,2,4-triazine-3-thione is S=c1nc(-c2ccccc2)cn[nH]1.
What is the InChIKey of 5-phenyl-2H-1,2,4-triazine-3-thione?
The InChIKey is VWXNWTKUEPUSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c13-9-11-8(6-10-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12,13).
What are the key properties of 5-phenyl-2H-1,2,4-triazine-3-thione?
5-phenyl-2H-1,2,4-triazine-3-thione has a molecular weight of 189.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 3037083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).