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

C7H11N3OS — CID 43610461

IUPAC4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCOCC1
InChIInChI=1S/C7H11N3OS/c12-7-9-8-5-10(7)6-1-3-11-4-2-6/h5-6H,1-4H2,(H,9,12)
InChIKeyGVFKPVCMYCPODR-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.29
Rot. Bonds1

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

4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43610461) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43610461
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CCOCC1
InChIInChI=1S/C7H11N3OS/c12-7-9-8-5-10(7)6-1-3-11-4-2-6/h5-6H,1-4H2,(H,9,12)
InChIKeyGVFKPVCMYCPODR-UHFFFAOYSA-N
XLogP1.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.29
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-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione (CID 43610461) is 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GVFKPVCMYCPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c12-7-9-8-5-10(7)6-1-3-11-4-2-6/h5-6H,1-4H2,(H,9,12).
What are the key properties of 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione?
4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 185.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).