4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C21H17N3OS — CID 1256243

IUPAC4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26)
InChIKeyYMTCAUNMUYRNKD-UHFFFAOYSA-N
MW359.45 g/mol
LogP5.18
Rot. Bonds5

About 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 1256243) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID1256243
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26)
InChIKeyYMTCAUNMUYRNKD-UHFFFAOYSA-N
XLogP5.18
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.18
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 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 1256243) is 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YMTCAUNMUYRNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c26-21-23-22-20(24(21)18-9-5-2-6-10-18)15-25-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,26).
What are the key properties of 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 359.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1256243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).