5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione

C15H13N3S — CID 3038148

IUPAC5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione
SMILESS=C1NN=C(c2ccccc2)C(c2ccccc2)N1
InChIInChI=1S/C15H13N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18,19)
InChIKeyIOSAMIZRIBBJFR-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.61
Rot. Bonds2

About 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione

5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione (PubChem CID 3038148) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione
PubChem CID3038148
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione
SMILESS=C1NN=C(c2ccccc2)C(c2ccccc2)N1
InChIInChI=1S/C15H13N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18,19)
InChIKeyIOSAMIZRIBBJFR-UHFFFAOYSA-N
XLogP2.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione (CID 3038148) is 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione is S=C1NN=C(c2ccccc2)C(c2ccccc2)N1.
What is the InChIKey of 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione?
The InChIKey is IOSAMIZRIBBJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10,13H,(H2,16,18,19).
What are the key properties of 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione?
5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione has a molecular weight of 267.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 3038148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).