3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 62206965

IUPAC3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C11H12N4S/c1-14-10(12-13-11(14)16)15-6-8-4-2-3-5-9(8)7-15/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyBTWLLGXBFHJYPK-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.00
Rot. Bonds1

About 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 62206965) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID62206965
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2Cc3ccccc3C2)n[nH]c1=S
InChIInChI=1S/C11H12N4S/c1-14-10(12-13-11(14)16)15-6-8-4-2-3-5-9(8)7-15/h2-5H,6-7H2,1H3,(H,13,16)
InChIKeyBTWLLGXBFHJYPK-UHFFFAOYSA-N
XLogP2.00
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-dihydroisoindol-2-yl)-4-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 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 62206965) is 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(N2Cc3ccccc3C2)n[nH]c1=S.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BTWLLGXBFHJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-14-10(12-13-11(14)16)15-6-8-4-2-3-5-9(8)7-15/h2-5H,6-7H2,1H3,(H,13,16).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62206965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).