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

C6H9N3OS — CID 80713989

IUPAC4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCOC1
InChIInChI=1S/C6H9N3OS/c11-6-8-7-4-9(6)5-1-2-10-3-5/h4-5H,1-3H2,(H,8,11)
InChIKeyZFIHVNYUNGBHJZ-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.90
Rot. Bonds1

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

4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 80713989) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID80713989
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCOC1
InChIInChI=1S/C6H9N3OS/c11-6-8-7-4-9(6)5-1-2-10-3-5/h4-5H,1-3H2,(H,8,11)
InChIKeyZFIHVNYUNGBHJZ-UHFFFAOYSA-N
XLogP0.90
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione (CID 80713989) is 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CCOC1.
What is the InChIKey of 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZFIHVNYUNGBHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c11-6-8-7-4-9(6)5-1-2-10-3-5/h4-5H,1-3H2,(H,8,11).
What are the key properties of 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione?
4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 171.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 80713989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).