3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C23H18N6S2 — CID 1083502

IUPAC3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H18N6S2/c30-22-26-24-20(28(22)18-12-6-2-7-13-18)16-31-23-27-25-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,30)
InChIKeyPSHQKXPEBWWXSO-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.47
Rot. Bonds6

About 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1083502) has the molecular formula C23H18N6S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1083502
Molecular FormulaC23H18N6S2
Molecular Weight442.57 g/mol
Exact Mass442.10
IUPAC Name3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H18N6S2/c30-22-26-24-20(28(22)18-12-6-2-7-13-18)16-31-23-27-25-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,30)
InChIKeyPSHQKXPEBWWXSO-UHFFFAOYSA-N
XLogP5.47
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1083502) is 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PSHQKXPEBWWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6S2/c30-22-26-24-20(28(22)18-12-6-2-7-13-18)16-31-23-27-25-21(17-10-4-1-5-11-17)29(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,26,30).
What are the key properties of 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 442.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1083502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).