2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C22H28N5S+ — CID 9193381

IUPAC2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(C[NH+]2CCC(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C22H27N5S/c1-2-26-21(20-8-12-23-13-9-20)24-27(22(26)28)17-25-14-10-19(11-15-25)16-18-6-4-3-5-7-18/h3-9,12-13,19H,2,10-11,14-17H2,1H3/p+1
InChIKeyVUBPBJSXJHEAOU-UHFFFAOYSA-O
MW394.57 g/mol
LogP2.99
Rot. Bonds6

About 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9193381) has the molecular formula C22H28N5S+ and a molecular weight of 394.57 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID9193381
Molecular FormulaC22H28N5S+
Molecular Weight394.57 g/mol
Exact Mass394.21
IUPAC Name2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(C[NH+]2CCC(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C22H27N5S/c1-2-26-21(20-8-12-23-13-9-20)24-27(22(26)28)17-25-14-10-19(11-15-25)16-18-6-4-3-5-7-18/h3-9,12-13,19H,2,10-11,14-17H2,1H3/p+1
InChIKeyVUBPBJSXJHEAOU-UHFFFAOYSA-O
XLogP2.99
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.99
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-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 9193381) is 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCn1c(-c2ccncc2)nn(C[NH+]2CCC(Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is VUBPBJSXJHEAOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N5S/c1-2-26-21(20-8-12-23-13-9-20)24-27(22(26)28)17-25-14-10-19(11-15-25)16-18-6-4-3-5-7-18/h3-9,12-13,19H,2,10-11,14-17H2,1H3/p+1.
What are the key properties of 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 394.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9193381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).