3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H16N4O2S — CID 62884595

IUPAC3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)c2ccccc2N)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-5-3-4-6-9(8)13/h3-6,10,17H,2,7,13H2,1H3,(H,14,18)
InChIKeyGGPKKONTWIIUAE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.00
Rot. Bonds5

About 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62884595) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62884595
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)c2ccccc2N)n[nH]c1=O
InChIInChI=1S/C12H16N4O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-5-3-4-6-9(8)13/h3-6,10,17H,2,7,13H2,1H3,(H,14,18)
InChIKeyGGPKKONTWIIUAE-UHFFFAOYSA-N
XLogP1.00
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 60704514
3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 96560390
3-[3-(2-aminophenoxy)propylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883200
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
3-[2-[(1R)-1-aminopropyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 103959569
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62882666
3-[(3-amino-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883889
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
ethyl 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybutanoate
CID 82775263
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62884595) is 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(O)c2ccccc2N)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is GGPKKONTWIIUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-5-3-4-6-9(8)13/h3-6,10,17H,2,7,13H2,1H3,(H,14,18).
What are the key properties of 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 280.35 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).