3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C15H13N5OS — CID 6867204

IUPAC3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccnc1
InChIInChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-6-2-1-3-7-13)20(15)17-10-12-5-4-8-16-9-12/h1-10H,11H2,(H,19,22)/b17-10+
InChIKeyGKSFVISZNHECKQ-LICLKQGHSA-N
MW311.37 g/mol
LogP2.80
Rot. Bonds5

About 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6867204) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6867204
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccnc1
InChIInChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-6-2-1-3-7-13)20(15)17-10-12-5-4-8-16-9-12/h1-10H,11H2,(H,19,22)/b17-10+
InChIKeyGKSFVISZNHECKQ-LICLKQGHSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-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-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6867204) is 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1/N=C/c1cccnc1.
What is the InChIKey of 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GKSFVISZNHECKQ-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13N5OS/c22-15-19-18-14(11-21-13-6-2-1-3-7-13)20(15)17-10-12-5-4-8-16-9-12/h1-10H,11H2,(H,19,22)/b17-10+.
What are the key properties of 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6867204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).