3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C7H13N3O3S — CID 62898655

IUPAC3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCCOCCO)n[nH]c1=O
InChIInChI=1S/C7H13N3O3S/c1-10-6(12)8-9-7(10)14-5-4-13-3-2-11/h11H,2-5H2,1H3,(H,8,12)
InChIKeyAHEVTKYRDHNYNW-UHFFFAOYSA-N
MW219.27 g/mol
LogP-0.79
Rot. Bonds6

About 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898655) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898655
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCCOCCO)n[nH]c1=O
InChIInChI=1S/C7H13N3O3S/c1-10-6(12)8-9-7(10)14-5-4-13-3-2-11/h11H,2-5H2,1H3,(H,8,12)
InChIKeyAHEVTKYRDHNYNW-UHFFFAOYSA-N
XLogP-0.79
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60670848
4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62898468
4-methyl-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 9376868
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
methyl 2-(cyclopropylamino)-2-methyl-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62884392
2-(ethylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 63053399
2-[2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]ethanol;hydrochloride
CID 154904525
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62898655) is 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCCOCCO)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is AHEVTKYRDHNYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-10-6(12)8-9-7(10)14-5-4-13-3-2-11/h11H,2-5H2,1H3,(H,8,12).
What are the key properties of 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 219.27 g/mol, XLogP of -0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).