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

C17H15N3O2S — CID 4260036

IUPAC5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione
SMILESCOc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15N3O2S/c1-21-13-7-3-11(4-8-13)15-16(19-20-17(23)18-15)12-5-9-14(22-2)10-6-12/h3-10H,1-2H3,(H,18,20,23)
InChIKeyTZLNWWQWTXKCSO-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.89
Rot. Bonds4

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

5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione (PubChem CID 4260036) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione
PubChem CID4260036
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione
SMILESCOc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H15N3O2S/c1-21-13-7-3-11(4-8-13)15-16(19-20-17(23)18-15)12-5-9-14(22-2)10-6-12/h3-10H,1-2H3,(H,18,20,23)
InChIKeyTZLNWWQWTXKCSO-UHFFFAOYSA-N
XLogP3.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione (CID 4260036) is 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione is COc1ccc(-c2n[nH]c(=S)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The InChIKey is TZLNWWQWTXKCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-21-13-7-3-11(4-8-13)15-16(19-20-17(23)18-15)12-5-9-14(22-2)10-6-12/h3-10H,1-2H3,(H,18,20,23).
What are the key properties of 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione has a molecular weight of 325.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 4260036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).