1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H15F2N3O2S2 — CID 2448327

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C17H15F2N3O2S2/c1-2-22-15(14-4-3-9-25-14)20-21-17(22)26-10-13(23)11-5-7-12(8-6-11)24-16(18)19/h3-9,16H,2,10H2,1H3
InChIKeyLODQHZZOPBTGQL-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.60
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2448327) has the molecular formula C17H15F2N3O2S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2448327
Molecular FormulaC17H15F2N3O2S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1cccs1
InChIInChI=1S/C17H15F2N3O2S2/c1-2-22-15(14-4-3-9-25-14)20-21-17(22)26-10-13(23)11-5-7-12(8-6-11)24-16(18)19/h3-9,16H,2,10H2,1H3
InChIKeyLODQHZZOPBTGQL-UHFFFAOYSA-N
XLogP4.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2448327) is 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LODQHZZOPBTGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S2/c1-2-22-15(14-4-3-9-25-14)20-21-17(22)26-10-13(23)11-5-7-12(8-6-11)24-16(18)19/h3-9,16H,2,10H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2448327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).