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

C18H20N4S — CID 2454984

IUPAC3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H20N4S/c1-3-21(4-2)15-12-10-14(11-13-15)17-19-20-18(23)22(17)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3,(H,20,23)
InChIKeyFGIGVYKZFBVZRC-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.44
Rot. Bonds5

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

3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2454984) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2454984
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C18H20N4S/c1-3-21(4-2)15-12-10-14(11-13-15)17-19-20-18(23)22(17)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3,(H,20,23)
InChIKeyFGIGVYKZFBVZRC-UHFFFAOYSA-N
XLogP4.44
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.44
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-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2454984) is 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FGIGVYKZFBVZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-3-21(4-2)15-12-10-14(11-13-15)17-19-20-18(23)22(17)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3,(H,20,23).
What are the key properties of 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 324.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2454984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).