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

C9H17N5S — CID 64571531

IUPAC3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC(n2c(N)n[nH]c2=S)C1
InChIInChI=1S/C9H17N5S/c1-2-13-5-3-4-7(6-13)14-8(10)11-12-9(14)15/h7H,2-6H2,1H3,(H2,10,11)(H,12,15)
InChIKeyPODIWOCYFSDBIU-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.18
Rot. Bonds2

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

3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571531) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64571531
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCN1CCCC(n2c(N)n[nH]c2=S)C1
InChIInChI=1S/C9H17N5S/c1-2-13-5-3-4-7(6-13)14-8(10)11-12-9(14)15/h7H,2-6H2,1H3,(H2,10,11)(H,12,15)
InChIKeyPODIWOCYFSDBIU-UHFFFAOYSA-N
XLogP1.18
TPSA62.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
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 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione (CID 64571531) is 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione is CCN1CCCC(n2c(N)n[nH]c2=S)C1.
What is the InChIKey of 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PODIWOCYFSDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-2-13-5-3-4-7(6-13)14-8(10)11-12-9(14)15/h7H,2-6H2,1H3,(H2,10,11)(H,12,15).
What are the key properties of 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 227.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-ethylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).