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

C7H12N4O2S2 — CID 64573457

IUPAC3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O2S2/c8-6-9-10-7(14)11(6)5-2-1-3-15(12,13)4-5/h5H,1-4H2,(H2,8,9)(H,10,14)
InChIKeyIWMGTFZOBPYVDL-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.27
Rot. Bonds1

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

3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 64573457) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID64573457
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H12N4O2S2/c8-6-9-10-7(14)11(6)5-2-1-3-15(12,13)4-5/h5H,1-4H2,(H2,8,9)(H,10,14)
InChIKeyIWMGTFZOBPYVDL-UHFFFAOYSA-N
XLogP0.27
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
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-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione (CID 64573457) is 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IWMGTFZOBPYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c8-6-9-10-7(14)11(6)5-2-1-3-15(12,13)4-5/h5H,1-4H2,(H2,8,9)(H,10,14).
What are the key properties of 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 248.33 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64573457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).