5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

C24H26N5O3S2+ — CID 2426659

IUPAC5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(-c4ccco4)n(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C24H25N5O3S2/c1-19-9-11-21(12-10-19)34(30,31)27-15-13-26(14-16-27)18-28-24(33)29(20-6-3-2-4-7-20)23(25-28)22-8-5-17-32-22/h2-12,17H,13-16,18H2,1H3/p+1
InChIKeyPRBADPMMVXWQCC-UHFFFAOYSA-O
MW496.64 g/mol
LogP2.52
Rot. Bonds6

About 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2426659) has the molecular formula C24H26N5O3S2+ and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
PubChem CID2426659
Molecular FormulaC24H26N5O3S2+
Molecular Weight496.64 g/mol
Exact Mass496.15
IUPAC Name5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(-c4ccco4)n(-c4ccccc4)c3=S)CC2)cc1
InChIInChI=1S/C24H25N5O3S2/c1-19-9-11-21(12-10-19)34(30,31)27-15-13-26(14-16-27)18-28-24(33)29(20-6-3-2-4-7-20)23(25-28)22-8-5-17-32-22/h2-12,17H,13-16,18H2,1H3/p+1
InChIKeyPRBADPMMVXWQCC-UHFFFAOYSA-O
XLogP2.52
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 2426659) is 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is Cc1ccc(S(=O)(=O)N2CC[NH+](Cn3nc(-c4ccco4)n(-c4ccccc4)c3=S)CC2)cc1.
What is the InChIKey of 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is PRBADPMMVXWQCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N5O3S2/c1-19-9-11-21(12-10-19)34(30,31)27-15-13-26(14-16-27)18-28-24(33)29(20-6-3-2-4-7-20)23(25-28)22-8-5-17-32-22/h2-12,17H,13-16,18H2,1H3/p+1.
What are the key properties of 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?
5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 496.64 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2426659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).