4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C14H19N5S — CID 61480161

IUPAC4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC(n2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C14H19N5S/c1-2-18-8-4-6-12(10-18)19-13(16-17-14(19)20)11-5-3-7-15-9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,20)
InChIKeyRGMYUAGFBSTRJZ-UHFFFAOYSA-N
MW289.41 g/mol
LogP2.66
Rot. Bonds3

About 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61480161) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID61480161
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC Name4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC(n2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C14H19N5S/c1-2-18-8-4-6-12(10-18)19-13(16-17-14(19)20)11-5-3-7-15-9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,20)
InChIKeyRGMYUAGFBSTRJZ-UHFFFAOYSA-N
XLogP2.66
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 43331916
4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 54958942
3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 64571531
3-pyridin-3-yl-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 103063641
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720
4-(1,3-dimethylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114504953
4-(3-ethyl-2-methylcyclopentyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 64916424
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 61480161) is 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is CCN1CCCC(n2c(-c3cccnc3)n[nH]c2=S)C1.
What is the InChIKey of 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RGMYUAGFBSTRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-2-18-8-4-6-12(10-18)19-13(16-17-14(19)20)11-5-3-7-15-9-11/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,20).
What are the key properties of 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61480161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).