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

C14H16N4S — CID 754482

IUPAC3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S
InChIInChI=1S/C14H16N4S/c1-4-18-13(16-17-14(18)19)10-5-6-12-11(7-10)8(2)9(3)15-12/h5-7,15H,4H2,1-3H3,(H,17,19)
InChIKeyHBWXNEOHTNKABS-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.73
Rot. Bonds2

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

3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 754482) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID754482
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S
InChIInChI=1S/C14H16N4S/c1-4-18-13(16-17-14(18)19)10-5-6-12-11(7-10)8(2)9(3)15-12/h5-7,15H,4H2,1-3H3,(H,17,19)
InChIKeyHBWXNEOHTNKABS-UHFFFAOYSA-N
XLogP3.73
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.73
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-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 754482) is 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc3[nH]c(C)c(C)c3c2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HBWXNEOHTNKABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-4-18-13(16-17-14(18)19)10-5-6-12-11(7-10)8(2)9(3)15-12/h5-7,15H,4H2,1-3H3,(H,17,19).
What are the key properties of 3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dimethyl-1H-indol-5-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 272.38 g/mol, XLogP of 3.73, 2 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-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 754482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).