1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C20H15F2N3O2S — CID 2613165

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2c2ccccc12
InChIInChI=1S/C20H15F2N3O2S/c1-12-10-18-23-24-20(25(18)16-5-3-2-4-15(12)16)28-11-17(26)13-6-8-14(9-7-13)27-19(21)22/h2-10,19H,11H2,1H3
InChIKeySZLMRSYNFLRABE-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.77
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 2613165) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID2613165
Molecular FormulaC20H15F2N3O2S
Molecular Weight399.42 g/mol
Exact Mass399.09
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2c2ccccc12
InChIInChI=1S/C20H15F2N3O2S/c1-12-10-18-23-24-20(25(18)16-5-3-2-4-15(12)16)28-11-17(26)13-6-8-14(9-7-13)27-19(21)22/h2-10,19H,11H2,1H3
InChIKeySZLMRSYNFLRABE-UHFFFAOYSA-N
XLogP4.77
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 2613165) is 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2nnc(SCC(=O)c3ccc(OC(F)F)cc3)n2c2ccccc12.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is SZLMRSYNFLRABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c1-12-10-18-23-24-20(25(18)16-5-3-2-4-15(12)16)28-11-17(26)13-6-8-14(9-7-13)27-19(21)22/h2-10,19H,11H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 2613165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).