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

C13H17N3O2S — CID 115391229

IUPAC4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CCOc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3O2S/c1-17-10-8-16-12(14-15-13(16)19)7-9-18-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,19)
InChIKeyZOWJZYAAKRBXEX-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.21
Rot. Bonds7

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

4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391229) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391229
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(CCOc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3O2S/c1-17-10-8-16-12(14-15-13(16)19)7-9-18-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,19)
InChIKeyZOWJZYAAKRBXEX-UHFFFAOYSA-N
XLogP2.21
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.21
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-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-(2-methoxyethyl)-3-[(2-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300452
4-(2-phenoxyethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 55017667
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(3,4-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391125
3-(2-methoxyethyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390802
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 56578100
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300020
3-[3-(4-chlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263340
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391229) is 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(CCOc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZOWJZYAAKRBXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-17-10-8-16-12(14-15-13(16)19)7-9-18-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,19).
What are the key properties of 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 279.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).