4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione

C22H18N4S2 — CID 9497464

IUPAC4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)n1Cc1ccccc1
InChIInChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)14-16-8-2-1-3-9-16)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)
InChIKeyQPUYAPKYZUCPAK-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.79
Rot. Bonds4

About 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 9497464) has the molecular formula C22H18N4S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID9497464
Molecular FormulaC22H18N4S2
Molecular Weight402.55 g/mol
Exact Mass402.10
IUPAC Name4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)n1Cc1ccccc1
InChIInChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)14-16-8-2-1-3-9-16)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)
InChIKeyQPUYAPKYZUCPAK-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 9497464) is 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QPUYAPKYZUCPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S2/c27-22-24-23-21(26(22)14-16-8-2-1-3-9-16)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 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 402.55 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(phenothiazin-10-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9497464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).