3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H17F2N3O3S — CID 8626845

IUPAC3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C15H17F2N3O3S/c1-3-6-20-14(22)18-19-15(20)24-8-11(21)10-7-9(2)4-5-12(10)23-13(16)17/h4-5,7,13H,3,6,8H2,1-2H3,(H,18,22)
InChIKeyMJTOELKFPLLHOL-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.87
Rot. Bonds8

About 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8626845) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8626845
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C15H17F2N3O3S/c1-3-6-20-14(22)18-19-15(20)24-8-11(21)10-7-9(2)4-5-12(10)23-13(16)17/h4-5,7,13H,3,6,8H2,1-2H3,(H,18,22)
InChIKeyMJTOELKFPLLHOL-UHFFFAOYSA-N
XLogP2.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8626845) is 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O.
What is the InChIKey of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is MJTOELKFPLLHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-3-6-20-14(22)18-19-15(20)24-8-11(21)10-7-9(2)4-5-12(10)23-13(16)17/h4-5,7,13H,3,6,8H2,1-2H3,(H,18,22).
What are the key properties of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 357.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).