3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C8H15N3OS — CID 43153339

IUPAC3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C8H15N3OS/c1-3-7-9-10-8(13)11(7)5-4-6-12-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyJQLGLHSXCGULHS-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.54
Rot. Bonds5

About 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 43153339) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID43153339
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCCOC
InChIInChI=1S/C8H15N3OS/c1-3-7-9-10-8(13)11(7)5-4-6-12-2/h3-6H2,1-2H3,(H,10,13)
InChIKeyJQLGLHSXCGULHS-UHFFFAOYSA-N
XLogP1.54
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydro-4-(3-methoxypropyl)-3H-1,2,4-triazole-3-thione
CID 3748810
4-(2-Methoxyethyl)-5-propyl-4h-1,2,4-triazole-3-thiol
CID 3228303
3-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 63827908
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 103208778
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208780
3-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 103208781
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208785
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 103208789
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208791
4-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208798
4-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 105904460

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 43153339) is 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CCCOC.
What is the InChIKey of 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JQLGLHSXCGULHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-3-7-9-10-8(13)11(7)5-4-6-12-2/h3-6H2,1-2H3,(H,10,13).
What are the key properties of 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 201.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43153339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).