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

C11H20N4OS — CID 62973289

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCOC(C)C2)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-3-5-15-10(12-13-11(15)17)14-6-4-7-16-9(2)8-14/h9H,3-8H2,1-2H3,(H,13,17)
InChIKeyQOYAMBQCTKLBGK-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.97
Rot. Bonds3

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

3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 62973289) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID62973289
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCCOC(C)C2)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-3-5-15-10(12-13-11(15)17)14-6-4-7-16-9(2)8-14/h9H,3-8H2,1-2H3,(H,13,17)
InChIKeyQOYAMBQCTKLBGK-UHFFFAOYSA-N
XLogP1.97
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.97
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-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 62973289) is 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCCOC(C)C2)n[nH]c1=S.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QOYAMBQCTKLBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-5-15-10(12-13-11(15)17)14-6-4-7-16-9(2)8-14/h9H,3-8H2,1-2H3,(H,13,17).
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62973289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).