3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C13H18N4O2S — CID 62883200

IUPAC3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCCOc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S/c1-2-17-12(18)15-16-13(17)20-9-5-8-19-11-7-4-3-6-10(11)14/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,18)
InChIKeySVSRKMKJIGFLKC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.73
Rot. Bonds7

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

3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883200) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883200
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCCCOc2ccccc2N)n[nH]c1=O
InChIInChI=1S/C13H18N4O2S/c1-2-17-12(18)15-16-13(17)20-9-5-8-19-11-7-4-3-6-10(11)14/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,18)
InChIKeySVSRKMKJIGFLKC-UHFFFAOYSA-N
XLogP1.73
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-aminophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62883033
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626330
3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884595
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474
4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626338
3-[3-(4-chlorophenoxy)propylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 8950806
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 55129328
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63676563

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883200) is 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCCCOc2ccccc2N)n[nH]c1=O.
What is the InChIKey of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is SVSRKMKJIGFLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-2-17-12(18)15-16-13(17)20-9-5-8-19-11-7-4-3-6-10(11)14/h3-4,6-7H,2,5,8-9,14H2,1H3,(H,15,18).
What are the key properties of 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).