3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C14H17N3O3S — CID 60626330

IUPAC3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCOc2ccccc2C(C)=O)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-17-13(19)15-16-14(17)21-9-8-20-12-7-5-4-6-11(12)10(2)18/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyNSYXAVKNKWHVNU-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.97
Rot. Bonds7

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

3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 60626330) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID60626330
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCOc2ccccc2C(C)=O)n[nH]c1=O
InChIInChI=1S/C14H17N3O3S/c1-3-17-13(19)15-16-14(17)21-9-8-20-12-7-5-4-6-11(12)10(2)18/h4-7H,3,8-9H2,1-2H3,(H,15,19)
InChIKeyNSYXAVKNKWHVNU-UHFFFAOYSA-N
XLogP1.97
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 60626330) is 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCCOc2ccccc2C(C)=O)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is NSYXAVKNKWHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-17-13(19)15-16-14(17)21-9-8-20-12-7-5-4-6-11(12)10(2)18/h4-7H,3,8-9H2,1-2H3,(H,15,19).
What are the key properties of 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).