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

C9H11N3OS2 — CID 29074110

IUPAC4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H11N3OS2/c1-13-5-4-12-8(10-11-9(12)14)7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H,11,14)
InChIKeyOLYFEOOUAKYLPS-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.32
Rot. Bonds4

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

4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29074110) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29074110
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H11N3OS2/c1-13-5-4-12-8(10-11-9(12)14)7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H,11,14)
InChIKeyOLYFEOOUAKYLPS-UHFFFAOYSA-N
XLogP2.32
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 721926
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767613
4-butyl-3-(3-methyl-2-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1768080
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CID 736525
4-isobutyl-5-(3-methyl-2-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843893

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 29074110) is 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OLYFEOOUAKYLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-13-5-4-12-8(10-11-9(12)14)7-3-2-6-15-7/h2-3,6H,4-5H2,1H3,(H,11,14).
What are the key properties of 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29074110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).