3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H12N4S — CID 2768890

IUPAC3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H12N4S/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17)
InChIKeyHADGGUBBBRVURY-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.55
Rot. Bonds2

About 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2768890) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2768890
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S
InChIInChI=1S/C12H12N4S/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17)
InChIKeyHADGGUBBBRVURY-UHFFFAOYSA-N
XLogP2.55
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 2768890) is 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(Cc2c[nH]c3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HADGGUBBBRVURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-16-11(14-15-12(16)17)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,13H,6H2,1H3,(H,15,17).
What are the key properties of 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 244.32 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2768890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).