1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C20H19FN6O3S — CID 41022838

IUPAC1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C20H19FN6O3S/c1-11-8-16(12(2)27(11)19-22-10-23-25-19)17(28)9-31-20-26-24-18(30-20)13(3)29-15-6-4-14(21)5-7-15/h4-8,10,13H,9H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyLHAUFGSJKXTGHW-CYBMUJFWSA-N
MW442.48 g/mol
LogP3.85
Rot. Bonds8

About 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41022838) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID41022838
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C20H19FN6O3S/c1-11-8-16(12(2)27(11)19-22-10-23-25-19)17(28)9-31-20-26-24-18(30-20)13(3)29-15-6-4-14(21)5-7-15/h4-8,10,13H,9H2,1-3H3,(H,22,23,25)/t13-/m1/s1
InChIKeyLHAUFGSJKXTGHW-CYBMUJFWSA-N
XLogP3.85
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41188807
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41081485
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957782
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 41061621
N-(2,5-difluorophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957656
1-(7-ethyl-1H-indol-3-yl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 41169121
2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957814
2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7957815
2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41132023
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
CID 56521473
N-(3-fluoro-4-methylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7957658
ethyl 4-[2-[[5-[1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 17481166

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 41022838) is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LHAUFGSJKXTGHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-11-8-16(12(2)27(11)19-22-10-23-25-19)17(28)9-31-20-26-24-18(30-20)13(3)29-15-6-4-14(21)5-7-15/h4-8,10,13H,9H2,1-3H3,(H,22,23,25)/t13-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41022838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).