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

C22H26ClN5S — CID 73353895

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1
InChIInChI=1S/C22H26ClN5S/c1-17-6-8-18(9-7-17)21-24-22(29)28(25-21)11-3-10-26-12-14-27(15-13-26)20-5-2-4-19(23)16-20/h2,4-9,16H,3,10-15H2,1H3,(H,24,25,29)
InChIKeyDNUZMIBPSHLVFH-UHFFFAOYSA-N
MW428.01 g/mol
LogP4.78
Rot. Bonds6

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

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 73353895) has the molecular formula C22H26ClN5S and a molecular weight of 428.01 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID73353895
Molecular FormulaC22H26ClN5S
Molecular Weight428.01 g/mol
Exact Mass427.16
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1
InChIInChI=1S/C22H26ClN5S/c1-17-6-8-18(9-7-17)21-24-22(29)28(25-21)11-3-10-26-12-14-27(15-13-26)20-5-2-4-19(23)16-20/h2,4-9,16H,3,10-15H2,1H3,(H,24,25,29)
InChIKeyDNUZMIBPSHLVFH-UHFFFAOYSA-N
XLogP4.78
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 73353895) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)[nH]2)cc1.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is DNUZMIBPSHLVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5S/c1-17-6-8-18(9-7-17)21-24-22(29)28(25-21)11-3-10-26-12-14-27(15-13-26)20-5-2-4-19(23)16-20/h2,4-9,16H,3,10-15H2,1H3,(H,24,25,29).
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 428.01 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 73353895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).