4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one

C12H15N3O2S — CID 60704514

IUPAC4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H15N3O2S/c1-2-15-11(17)13-14-12(15)18-8-10(16)9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,17)
InChIKeyGWMVXHUMPNWXPB-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.42
Rot. Bonds5

About 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60704514) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60704514
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(O)c2ccccc2)n[nH]c1=O
InChIInChI=1S/C12H15N3O2S/c1-2-15-11(17)13-14-12(15)18-8-10(16)9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,17)
InChIKeyGWMVXHUMPNWXPB-UHFFFAOYSA-N
XLogP1.42
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884595
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
3-(2-hydroxy-2-phenylethyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786246
3-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 96560390
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 112795749
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996952
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63099313
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 62882754
3-(3-bromo-2-phenylpropyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 65016596

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 60704514) is 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(O)c2ccccc2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is GWMVXHUMPNWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-15-11(17)13-14-12(15)18-8-10(16)9-6-4-3-5-7-9/h3-7,10,16H,2,8H2,1H3,(H,13,17).
What are the key properties of 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-hydroxy-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60704514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).