5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione

C21H17N3OS — CID 101457292

IUPAC5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione
SMILESOC1(c2ccccc2)C(c2ccccc2)=NNC(=S)N1c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-20(26)24(21)18-14-8-3-9-15-18/h1-15,25H,(H,23,26)
InChIKeyRWTBBGPBZJPTOR-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.63
Rot. Bonds3

About 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione

5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione (PubChem CID 101457292) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione
PubChem CID101457292
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione
SMILESOC1(c2ccccc2)C(c2ccccc2)=NNC(=S)N1c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-21(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-20(26)24(21)18-14-8-3-9-15-18/h1-15,25H,(H,23,26)
InChIKeyRWTBBGPBZJPTOR-UHFFFAOYSA-N
XLogP3.63
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione (CID 101457292) is 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione is OC1(c2ccccc2)C(c2ccccc2)=NNC(=S)N1c1ccccc1.
What is the InChIKey of 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione?
The InChIKey is RWTBBGPBZJPTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-21(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-23-20(26)24(21)18-14-8-3-9-15-18/h1-15,25H,(H,23,26).
What are the key properties of 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione?
5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione has a molecular weight of 359.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,5,6-triphenyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 101457292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).