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

C11H14N4S — CID 114956780

IUPAC3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1cnccc1C
InChIInChI=1S/C11H14N4S/c1-3-10-13-14-11(16)15(10)7-9-6-12-5-4-8(9)2/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyNEFRTCAUEMPKBG-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.25
Rot. Bonds3

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

3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 114956780) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID114956780
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1Cc1cnccc1C
InChIInChI=1S/C11H14N4S/c1-3-10-13-14-11(16)15(10)7-9-6-12-5-4-8(9)2/h4-6H,3,7H2,1-2H3,(H,14,16)
InChIKeyNEFRTCAUEMPKBG-UHFFFAOYSA-N
XLogP2.25
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-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

Related Compounds

3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114701108
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114957165
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114956834
6-bromo-3-[(4-methyl-3-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114956795
4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114701494
1-[(4-methyl-3-pyridinyl)methyl]piperazine
CID 79002283
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
4-butyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 2219373
4-[(1,3-dimethylpyrazol-4-yl)methyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112670990
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
CID 114956284
4-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112670972

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione (CID 114956780) is 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1Cc1cnccc1C.
What is the InChIKey of 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NEFRTCAUEMPKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-3-10-13-14-11(16)15(10)7-9-6-12-5-4-8(9)2/h4-6H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114956780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).