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

C12H13N3O3S — CID 62898822

IUPAC3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C12H13N3O3S/c1-7(16)8-3-4-10(17)9(5-8)6-19-12-14-13-11(18)15(12)2/h3-5,17H,6H2,1-2H3,(H,13,18)
InChIKeyGAEWEFJWGDDAER-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.31
Rot. Bonds4

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

3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62898822) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62898822
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C)c1
InChIInChI=1S/C12H13N3O3S/c1-7(16)8-3-4-10(17)9(5-8)6-19-12-14-13-11(18)15(12)2/h3-5,17H,6H2,1-2H3,(H,13,18)
InChIKeyGAEWEFJWGDDAER-UHFFFAOYSA-N
XLogP1.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883081
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
3-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 60645617
5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carbohydrazide
CID 63580516
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
1-[4-hydroxy-3-(pentylsulfanylmethyl)phenyl]ethanone
CID 107752504
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 79701306
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882174
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 62898822) is 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is CC(=O)c1ccc(O)c(CSc2n[nH]c(=O)n2C)c1.
What is the InChIKey of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GAEWEFJWGDDAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7(16)8-3-4-10(17)9(5-8)6-19-12-14-13-11(18)15(12)2/h3-5,17H,6H2,1-2H3,(H,13,18).
What are the key properties of 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 279.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62898822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).