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

C7H13N3OS — CID 87258004

IUPAC4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCOC)n[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-3-10-6(4-5-11-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyUPYLIQMKVOXKHS-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.15
Rot. Bonds4

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

4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 87258004) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID87258004
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CCOC)n[nH]c1=S
InChIInChI=1S/C7H13N3OS/c1-3-10-6(4-5-11-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyUPYLIQMKVOXKHS-UHFFFAOYSA-N
XLogP1.15
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.15
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-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 87258004) is 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is CCn1c(CCOC)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UPYLIQMKVOXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-3-10-6(4-5-11-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87258004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).