5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione

C25H32ClN5S — CID 73349380

IUPAC5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1
InChIInChI=1S/C25H32ClN5S/c1-25(2,3)20-10-8-19(9-11-20)23-27-24(32)31(28-23)13-5-12-29-14-16-30(17-15-29)22-7-4-6-21(26)18-22/h4,6-11,18H,5,12-17H2,1-3H3,(H,27,28,32)
InChIKeyVDTJJEHJFGCDMY-UHFFFAOYSA-N
MW470.09 g/mol
LogP5.77
Rot. Bonds6

About 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione (PubChem CID 73349380) has the molecular formula C25H32ClN5S and a molecular weight of 470.09 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione
PubChem CID73349380
Molecular FormulaC25H32ClN5S
Molecular Weight470.09 g/mol
Exact Mass469.21
IUPAC Name5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)c1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1
InChIInChI=1S/C25H32ClN5S/c1-25(2,3)20-10-8-19(9-11-20)23-27-24(32)31(28-23)13-5-12-29-14-16-30(17-15-29)22-7-4-6-21(26)18-22/h4,6-11,18H,5,12-17H2,1-3H3,(H,27,28,32)
InChIKeyVDTJJEHJFGCDMY-UHFFFAOYSA-N
XLogP5.77
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.09
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione (CID 73349380) is 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)c1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is VDTJJEHJFGCDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5S/c1-25(2,3)20-10-8-19(9-11-20)23-27-24(32)31(28-23)13-5-12-29-14-16-30(17-15-29)22-7-4-6-21(26)18-22/h4,6-11,18H,5,12-17H2,1-3H3,(H,27,28,32).
What are the key properties of 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 470.09 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 73349380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).