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

C20H22ClN5S — CID 1099098

IUPAC3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCN2CCN(c3ccc(Cl)cc3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H22ClN5S/c21-16-6-8-17(9-7-16)25-14-12-24(13-15-25)11-10-19-22-23-20(27)26(19)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,27)
InChIKeyPJNLERXKUMWQCJ-UHFFFAOYSA-N
MW399.95 g/mol
LogP3.95
Rot. Bonds5

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

3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1099098) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1099098
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCN2CCN(c3ccc(Cl)cc3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H22ClN5S/c21-16-6-8-17(9-7-16)25-14-12-24(13-15-25)11-10-19-22-23-20(27)26(19)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,27)
InChIKeyPJNLERXKUMWQCJ-UHFFFAOYSA-N
XLogP3.95
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 53.95
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 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1099098) is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCN2CCN(c3ccc(Cl)cc3)CC2)n1-c1ccccc1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PJNLERXKUMWQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c21-16-6-8-17(9-7-16)25-14-12-24(13-15-25)11-10-19-22-23-20(27)26(19)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,27).
What are the key properties of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 399.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1099098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).