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

C6H10N4S2 — CID 103064921

IUPAC3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCSC1
InChIInChI=1S/C6H10N4S2/c7-5-8-9-6(11)10(5)4-1-2-12-3-4/h4H,1-3H2,(H2,7,8)(H,9,11)
InChIKeyXEJNYCIELHWTBR-UHFFFAOYSA-N
MW202.31 g/mol
LogP1.20
Rot. Bonds1

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

3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 103064921) has the molecular formula C6H10N4S2 and a molecular weight of 202.31 g/mol. Its IUPAC name is 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID103064921
Molecular FormulaC6H10N4S2
Molecular Weight202.31 g/mol
Exact Mass202.03
IUPAC Name3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCSC1
InChIInChI=1S/C6H10N4S2/c7-5-8-9-6(11)10(5)4-1-2-12-3-4/h4H,1-3H2,(H2,7,8)(H,9,11)
InChIKeyXEJNYCIELHWTBR-UHFFFAOYSA-N
XLogP1.20
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 51.20
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-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione (CID 103064921) is 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1C1CCSC1.
What is the InChIKey of 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XEJNYCIELHWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S2/c7-5-8-9-6(11)10(5)4-1-2-12-3-4/h4H,1-3H2,(H2,7,8)(H,9,11).
What are the key properties of 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 202.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(thiolan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).