3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione

C15H14N4OS — CID 71138910

IUPAC3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione
SMILESCOc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C15H14N4OS/c1-20-14-8-5-9-18(15(14)21)10-12-11-19(17-16-12)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3
InChIKeyXSGIFUYJFKCXDL-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.86
Rot. Bonds4

About 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione

3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione (PubChem CID 71138910) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione.

Molecular Properties

Compound Name3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione
PubChem CID71138910
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione
SMILESCOc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C15H14N4OS/c1-20-14-8-5-9-18(15(14)21)10-12-11-19(17-16-12)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3
InChIKeyXSGIFUYJFKCXDL-UHFFFAOYSA-N
XLogP2.86
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-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 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione?
The IUPAC name of 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione (CID 71138910) is 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione.
What is the SMILES notation for 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione?
The canonical SMILES for 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione is COc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S.
What is the InChIKey of 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione?
The InChIKey is XSGIFUYJFKCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-20-14-8-5-9-18(15(14)21)10-12-11-19(17-16-12)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3.
What are the key properties of 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione?
3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione has a molecular weight of 298.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione is sourced from PubChem (CID 71138910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).