7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione

C14H11N3S — CID 723642

IUPAC7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCc1ccc2nc(=S)nc(-c3ccccc3)n2c1
InChIInChI=1S/C14H11N3S/c1-10-7-8-12-15-14(18)16-13(17(12)9-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyPISMHFNYCBVMOX-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.43
Rot. Bonds1

About 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione

7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione (PubChem CID 723642) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione.

Molecular Properties

Compound Name7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione
PubChem CID723642
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione
SMILESCc1ccc2nc(=S)nc(-c3ccccc3)n2c1
InChIInChI=1S/C14H11N3S/c1-10-7-8-12-15-14(18)16-13(17(12)9-10)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyPISMHFNYCBVMOX-UHFFFAOYSA-N
XLogP3.43
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-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 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione?
The IUPAC name of 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione (CID 723642) is 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione.
What is the SMILES notation for 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione?
The canonical SMILES for 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione is Cc1ccc2nc(=S)nc(-c3ccccc3)n2c1.
What is the InChIKey of 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione?
The InChIKey is PISMHFNYCBVMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c1-10-7-8-12-15-14(18)16-13(17(12)9-10)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione?
7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione has a molecular weight of 253.33 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-phenylpyrido[1,2-a][1,3,5]triazine-2-thione is sourced from PubChem (CID 723642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).