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

C14H15F2N3O3S — CID 17448018

IUPAC3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C14H15F2N3O3S/c1-3-19-13(21)17-18-14(19)23-7-10(20)9-6-8(2)4-5-11(9)22-12(15)16/h4-6,12H,3,7H2,1-2H3,(H,17,21)
InChIKeyVNDGMOCSDOXQSZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.48
Rot. Bonds7

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

3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 17448018) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID17448018
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(C)ccc2OC(F)F)n[nH]c1=O
InChIInChI=1S/C14H15F2N3O3S/c1-3-19-13(21)17-18-14(19)23-7-10(20)9-6-8(2)4-5-11(9)22-12(15)16/h4-6,12H,3,7H2,1-2H3,(H,17,21)
InChIKeyVNDGMOCSDOXQSZ-UHFFFAOYSA-N
XLogP2.48
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 17448018) is 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(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-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is VNDGMOCSDOXQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-3-19-13(21)17-18-14(19)23-7-10(20)9-6-8(2)4-5-11(9)22-12(15)16/h4-6,12H,3,7H2,1-2H3,(H,17,21).
What are the key properties of 3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 343.36 g/mol, XLogP of 2.48, 7 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 17448018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).