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

C17H14N4S — CID 10040809

IUPAC3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2ccc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-19-18-16(21(17)14-7-2-1-3-8-14)12-20-11-10-13-6-4-5-9-15(13)20/h1-11H,12H2,(H,19,22)
InChIKeyMRJQJGBQPGEUJT-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.93
Rot. Bonds3

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

3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 10040809) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID10040809
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(Cn2ccc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-19-18-16(21(17)14-7-2-1-3-8-14)12-20-11-10-13-6-4-5-9-15(13)20/h1-11H,12H2,(H,19,22)
InChIKeyMRJQJGBQPGEUJT-UHFFFAOYSA-N
XLogP3.93
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 10040809) is 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(Cn2ccc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MRJQJGBQPGEUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c22-17-19-18-16(21(17)14-7-2-1-3-8-14)12-20-11-10-13-6-4-5-9-15(13)20/h1-11H,12H2,(H,19,22).
What are the key properties of 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 306.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(indol-1-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10040809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).