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

C21H23N3OS — CID 1249463

IUPAC3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS/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/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,26)
InChIKeyQRSCMYBTERWHIX-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.56
Rot. Bonds5

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

3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1249463) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1249463
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C21H23N3OS/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/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,26)
InChIKeyQRSCMYBTERWHIX-UHFFFAOYSA-N
XLogP5.56
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.56
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 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1249463) is 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QRSCMYBTERWHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/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/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,23,26).
What are the key properties of 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 365.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1249463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).