3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C11H14N4O2S — CID 55129328

IUPAC3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2ccc(O)c(N)c2)n[nH]c1=O
InChIInChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6,12H2,1H3,(H,13,17)
InChIKeyUDNFJEAJJQJXHK-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.17
Rot. Bonds4

About 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55129328) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55129328
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2ccc(O)c(N)c2)n[nH]c1=O
InChIInChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6,12H2,1H3,(H,13,17)
InChIKeyUDNFJEAJJQJXHK-UHFFFAOYSA-N
XLogP1.17
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
3-[(2-amino-4-chlorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884597
4-ethyl-3-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 55129051
3-[[3-(3-aminoprop-1-ynyl)phenyl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882382
3-[[5-(aminomethyl)furan-2-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 113372569
3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884595
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80614366
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methylfuran-2-carbohydrazide
CID 63582745
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 62884113
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 55129328) is 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2ccc(O)c(N)c2)n[nH]c1=O.
What is the InChIKey of 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is UDNFJEAJJQJXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-2-15-10(17)13-14-11(15)18-6-7-3-4-9(16)8(12)5-7/h3-5,16H,2,6,12H2,1H3,(H,13,17).
What are the key properties of 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 266.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).