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

C11H19N3OS — CID 83029328

IUPAC4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1(CC)CC(n2cn[nH]c2=S)CCO1
InChIInChI=1S/C11H19N3OS/c1-3-11(4-2)7-9(5-6-15-11)14-8-12-13-10(14)16/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyIRFRBLFSQXMSJI-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.85
Rot. Bonds3

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

4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 83029328) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID83029328
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC1(CC)CC(n2cn[nH]c2=S)CCO1
InChIInChI=1S/C11H19N3OS/c1-3-11(4-2)7-9(5-6-15-11)14-8-12-13-10(14)16/h8-9H,3-7H2,1-2H3,(H,13,16)
InChIKeyIRFRBLFSQXMSJI-UHFFFAOYSA-N
XLogP2.85
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.85
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-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione (CID 83029328) is 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione is CCC1(CC)CC(n2cn[nH]c2=S)CCO1.
What is the InChIKey of 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IRFRBLFSQXMSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-3-11(4-2)7-9(5-6-15-11)14-8-12-13-10(14)16/h8-9H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 241.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83029328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).