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

C14H16N4S — CID 758311

IUPAC4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H16N4S/c1-3-18-13(16-17-14(18)19)8-11-9(2)15-12-7-5-4-6-10(11)12/h4-7,15H,3,8H2,1-2H3,(H,17,19)
InChIKeyYRUBNJBQLIVBHG-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.34
Rot. Bonds3

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

4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 758311) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID758311
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H16N4S/c1-3-18-13(16-17-14(18)19)8-11-9(2)15-12-7-5-4-6-10(11)12/h4-7,15H,3,8H2,1-2H3,(H,17,19)
InChIKeyYRUBNJBQLIVBHG-UHFFFAOYSA-N
XLogP3.34
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-ethyl-3-[(2-methyl-1H-indol-3-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 758311) is 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(Cc2c(C)[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YRUBNJBQLIVBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-3-18-13(16-17-14(18)19)8-11-9(2)15-12-7-5-4-6-10(11)12/h4-7,15H,3,8H2,1-2H3,(H,17,19).
What are the key properties of 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).