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

C21H16ClN3OS — CID 3052504

IUPAC4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
InChIKeyBWWGMMLRODKIDI-UHFFFAOYSA-N
MW393.90 g/mol
LogP5.83
Rot. Bonds5

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

4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3052504) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID3052504
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC Name4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27)
InChIKeyBWWGMMLRODKIDI-UHFFFAOYSA-N
XLogP5.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.83
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-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 3052504) is 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(-c3ccccc3)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BWWGMMLRODKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c22-17-8-10-18(11-9-17)25-20(23-24-21(25)27)14-26-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,27).
What are the key properties of 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 393.90 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3052504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).