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

C13H17N5S2 — CID 106326127

IUPAC3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1CCN1CCSCC1
InChIInChI=1S/C13H17N5S2/c19-13-16-15-12(11-3-1-2-4-14-11)18(13)6-5-17-7-9-20-10-8-17/h1-4H,5-10H2,(H,16,19)
InChIKeyHUMSIYSYHUBNHG-UHFFFAOYSA-N
MW307.45 g/mol
LogP2.05
Rot. Bonds4

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

3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106326127) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID106326127
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1CCN1CCSCC1
InChIInChI=1S/C13H17N5S2/c19-13-16-15-12(11-3-1-2-4-14-11)18(13)6-5-17-7-9-20-10-8-17/h1-4H,5-10H2,(H,16,19)
InChIKeyHUMSIYSYHUBNHG-UHFFFAOYSA-N
XLogP2.05
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (CID 106326127) is 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1CCN1CCSCC1.
What is the InChIKey of 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HUMSIYSYHUBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c19-13-16-15-12(11-3-1-2-4-14-11)18(13)6-5-17-7-9-20-10-8-17/h1-4H,5-10H2,(H,16,19).
What are the key properties of 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 307.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-4-(2-thiomorpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106326127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).