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

C24H23ClN6S — CID 2401876

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2
InChIKeyJWKIRKVYPQCOGB-UHFFFAOYSA-N
MW463.01 g/mol
LogP4.90
Rot. Bonds5

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

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 2401876) has the molecular formula C24H23ClN6S and a molecular weight of 463.01 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID2401876
Molecular FormulaC24H23ClN6S
Molecular Weight463.01 g/mol
Exact Mass462.14
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1
InChIInChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2
InChIKeyJWKIRKVYPQCOGB-UHFFFAOYSA-N
XLogP4.90
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 2401876) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCN(c3cccc(Cl)c3)CC2)nc(-c2cccnc2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is JWKIRKVYPQCOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6S/c25-20-7-4-10-22(16-20)29-14-12-28(13-15-29)18-30-24(32)31(21-8-2-1-3-9-21)23(27-30)19-6-5-11-26-17-19/h1-11,16-17H,12-15,18H2.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 463.01 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2401876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).