4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

C18H21N4S2+ — CID 7479799

IUPAC4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCCCC2)nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C18H20N4S2/c23-18-21(14-20-11-5-2-6-12-20)19-17(16-10-7-13-24-16)22(18)15-8-3-1-4-9-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2/p+1
InChIKeyWKQYBCPDLXYBSU-UHFFFAOYSA-O
MW357.53 g/mol
LogP3.16
Rot. Bonds4

About 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 7479799) has the molecular formula C18H21N4S2+ and a molecular weight of 357.53 g/mol. Its IUPAC name is 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID7479799
Molecular FormulaC18H21N4S2+
Molecular Weight357.53 g/mol
Exact Mass357.12
IUPAC Name4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESS=c1n(C[NH+]2CCCCC2)nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C18H20N4S2/c23-18-21(14-20-11-5-2-6-12-20)19-17(16-10-7-13-24-16)22(18)15-8-3-1-4-9-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2/p+1
InChIKeyWKQYBCPDLXYBSU-UHFFFAOYSA-O
XLogP3.16
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.16
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 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 7479799) is 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is S=c1n(C[NH+]2CCCCC2)nc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is WKQYBCPDLXYBSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4S2/c23-18-21(14-20-11-5-2-6-12-20)19-17(16-10-7-13-24-16)22(18)15-8-3-1-4-9-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2/p+1.
What are the key properties of 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 357.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7479799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).