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

C17H17N3O3S — CID 16800619

IUPAC5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccc(COc2coc(CSc3nncn3C)cc2=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-12-3-5-13(6-4-12)8-23-16-9-22-14(7-15(16)21)10-24-17-19-18-11-20(17)2/h3-7,9,11H,8,10H2,1-2H3
InChIKeySRNAIZAVMXEWPZ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.95
Rot. Bonds6

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

5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one (PubChem CID 16800619) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
PubChem CID16800619
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one
SMILESCc1ccc(COc2coc(CSc3nncn3C)cc2=O)cc1
InChIInChI=1S/C17H17N3O3S/c1-12-3-5-13(6-4-12)8-23-16-9-22-14(7-15(16)21)10-24-17-19-18-11-20(17)2/h3-7,9,11H,8,10H2,1-2H3
InChIKeySRNAIZAVMXEWPZ-UHFFFAOYSA-N
XLogP2.95
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one (CID 16800619) is 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one is Cc1ccc(COc2coc(CSc3nncn3C)cc2=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
The InChIKey is SRNAIZAVMXEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12-3-5-13(6-4-12)8-23-16-9-22-14(7-15(16)21)10-24-17-19-18-11-20(17)2/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one?
5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one has a molecular weight of 343.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methoxy]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 16800619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).