5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione

C17H15N3S — CID 2382930

IUPAC5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione
SMILESCc1ccc(-c2n[nH]c(=S)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15N3S/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21)
InChIKeyZYXMIZXTCAQENT-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.49
Rot. Bonds2

About 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione

5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione (PubChem CID 2382930) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione
PubChem CID2382930
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione
SMILESCc1ccc(-c2n[nH]c(=S)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C17H15N3S/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21)
InChIKeyZYXMIZXTCAQENT-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.49
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 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione (CID 2382930) is 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione is Cc1ccc(-c2n[nH]c(=S)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione?
The InChIKey is ZYXMIZXTCAQENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-11-3-7-13(8-4-11)15-16(19-20-17(21)18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,20,21).
What are the key properties of 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione?
5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione has a molecular weight of 293.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 2382930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).