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

C13H14N4S — CID 758269

IUPAC3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccc(-c3n[nH]c(=S)n3C)cc2c1C
InChIInChI=1S/C13H14N4S/c1-7-8(2)14-11-5-4-9(6-10(7)11)12-15-16-13(18)17(12)3/h4-6,14H,1-3H3,(H,16,18)
InChIKeyWMEAOFQKCCTHIO-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.24
Rot. Bonds1

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

3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 758269) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID758269
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccc(-c3n[nH]c(=S)n3C)cc2c1C
InChIInChI=1S/C13H14N4S/c1-7-8(2)14-11-5-4-9(6-10(7)11)12-15-16-13(18)17(12)3/h4-6,14H,1-3H3,(H,16,18)
InChIKeyWMEAOFQKCCTHIO-UHFFFAOYSA-N
XLogP3.24
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 758269) is 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccc(-c3n[nH]c(=S)n3C)cc2c1C.
What is the InChIKey of 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WMEAOFQKCCTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-7-8(2)14-11-5-4-9(6-10(7)11)12-15-16-13(18)17(12)3/h4-6,14H,1-3H3,(H,16,18).
What are the key properties of 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 258.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1H-indol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).