4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C14H13N5S — CID 62989249

IUPAC4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cn1
InChIInChI=1S/C14H13N5S/c1-10-5-6-11(8-16-10)9-19-13(17-18-14(19)20)12-4-2-3-7-15-12/h2-8H,9H2,1H3,(H,18,20)
InChIKeyYUWUQAAMGQWAJC-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.75
Rot. Bonds3

About 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62989249) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID62989249
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cn1
InChIInChI=1S/C14H13N5S/c1-10-5-6-11(8-16-10)9-19-13(17-18-14(19)20)12-4-2-3-7-15-12/h2-8H,9H2,1H3,(H,18,20)
InChIKeyYUWUQAAMGQWAJC-UHFFFAOYSA-N
XLogP2.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-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 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 62989249) is 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cn1.
What is the InChIKey of 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YUWUQAAMGQWAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-10-5-6-11(8-16-10)9-19-13(17-18-14(19)20)12-4-2-3-7-15-12/h2-8H,9H2,1H3,(H,18,20).
What are the key properties of 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62989249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).