3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C22H18N4S2 — CID 11741851

IUPAC3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCN2c3ccccc3Sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)16-8-2-1-3-9-16)14-15-25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h1-13H,14-15H2,(H,24,27)
InChIKeyHMXUEVLUFNJEII-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.78
Rot. Bonds4

About 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 11741851) has the molecular formula C22H18N4S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID11741851
Molecular FormulaC22H18N4S2
Molecular Weight402.55 g/mol
Exact Mass402.10
IUPAC Name3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCN2c3ccccc3Sc3ccccc32)n1-c1ccccc1
InChIInChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)16-8-2-1-3-9-16)14-15-25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h1-13H,14-15H2,(H,24,27)
InChIKeyHMXUEVLUFNJEII-UHFFFAOYSA-N
XLogP5.78
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', '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-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 11741851) is 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCN2c3ccccc3Sc3ccccc32)n1-c1ccccc1.
What is the InChIKey of 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HMXUEVLUFNJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)16-8-2-1-3-9-16)14-15-25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h1-13H,14-15H2,(H,24,27).
What are the key properties of 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 402.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenothiazin-10-ylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11741851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).