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

C7H11N3O2S — CID 115389370

IUPAC3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2COCCO2)n[nH]c1=S
InChIInChI=1S/C7H11N3O2S/c1-10-6(8-9-7(10)13)5-4-11-2-3-12-5/h5H,2-4H2,1H3,(H,9,13)
InChIKeyHXQDCRJNVYYXAH-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.57
Rot. Bonds1

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

3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389370) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389370
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2COCCO2)n[nH]c1=S
InChIInChI=1S/C7H11N3O2S/c1-10-6(8-9-7(10)13)5-4-11-2-3-12-5/h5H,2-4H2,1H3,(H,9,13)
InChIKeyHXQDCRJNVYYXAH-UHFFFAOYSA-N
XLogP0.57
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
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-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389370) is 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2COCCO2)n[nH]c1=S.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HXQDCRJNVYYXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-10-6(8-9-7(10)13)5-4-11-2-3-12-5/h5H,2-4H2,1H3,(H,9,13).
What are the key properties of 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 201.25 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).