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

C7H13N3OS2 — CID 115391254

IUPAC4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CSC)n[nH]c1=S
InChIInChI=1S/C7H13N3OS2/c1-11-4-3-10-6(5-13-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyMVZKGHCCJFEHPD-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.45
Rot. Bonds5

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

4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391254) has the molecular formula C7H13N3OS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391254
Molecular FormulaC7H13N3OS2
Molecular Weight219.33 g/mol
Exact Mass219.05
IUPAC Name4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CSC)n[nH]c1=S
InChIInChI=1S/C7H13N3OS2/c1-11-4-3-10-6(5-13-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12)
InChIKeyMVZKGHCCJFEHPD-UHFFFAOYSA-N
XLogP1.45
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.45
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-(2-fluoroethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 165482340
4-(2-methoxyethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 91693954
4-ethyl-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3281955
4-methyl-3-(2-morpholin-4-ylethylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 20726547
5-ethyl-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 29073412
3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 87258042
4-Ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174506018
4-(2-Methoxyethyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 12615427
4-(2-ethoxyethyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 43591318
3-(hydroxymethyl)-4-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-thione
CID 81607456
3-(hydroxymethyl)-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 81607457
4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione
CID 104520259

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 115391254) is 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(CSC)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MVZKGHCCJFEHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS2/c1-11-4-3-10-6(5-13-2)8-9-7(10)12/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 219.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).