5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one

C18H19N3O3S — CID 16800618

IUPAC5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1
InChIInChI=1S/C18H19N3O3S/c1-12-4-5-13(2)14(6-12)8-24-17-9-23-15(7-16(17)22)10-25-18-20-19-11-21(18)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNISYJGXVLSADL-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.26
Rot. Bonds6

About 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one

5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one (PubChem CID 16800618) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
PubChem CID16800618
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1
InChIInChI=1S/C18H19N3O3S/c1-12-4-5-13(2)14(6-12)8-24-17-9-23-15(7-16(17)22)10-25-18-20-19-11-21(18)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNISYJGXVLSADL-UHFFFAOYSA-N
XLogP3.26
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one (CID 16800618) is 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one is Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The InChIKey is KNISYJGXVLSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-4-5-13(2)14(6-12)8-24-17-9-23-15(7-16(17)22)10-25-18-20-19-11-21(18)3/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one has a molecular weight of 357.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 16800618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).