3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide

C17H19FN6O2S — CID 50810012

IUPAC3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCCc1nc(SCc2noc(CCC(=O)Nc3cc(F)ccc3C)n2)n[nH]1
InChIInChI=1S/C17H19FN6O2S/c1-3-13-21-17(23-22-13)27-9-14-20-16(26-24-14)7-6-15(25)19-12-8-11(18)5-4-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,25)(H,21,22,23)
InChIKeyJDXPGGZOMSSPCA-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.06
Rot. Bonds8

About 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide

3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide (PubChem CID 50810012) has the molecular formula C17H19FN6O2S and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide
PubChem CID50810012
Molecular FormulaC17H19FN6O2S
Molecular Weight390.44 g/mol
Exact Mass390.13
IUPAC Name3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide
SMILESCCc1nc(SCc2noc(CCC(=O)Nc3cc(F)ccc3C)n2)n[nH]1
InChIInChI=1S/C17H19FN6O2S/c1-3-13-21-17(23-22-13)27-9-14-20-16(26-24-14)7-6-15(25)19-12-8-11(18)5-4-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,25)(H,21,22,23)
InChIKeyJDXPGGZOMSSPCA-UHFFFAOYSA-N
XLogP3.06
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide with MolForge

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809830
N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812019
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809833
N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
N-(2,3-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809708
N-(2,6-difluorophenyl)-3-[3-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811765
N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812174
3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366792
N-(3-chloro-2-methylphenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809968
N-(4-chloro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811922
N-(2,5-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587108

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide?
The IUPAC name of 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide (CID 50810012) is 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide is CCc1nc(SCc2noc(CCC(=O)Nc3cc(F)ccc3C)n2)n[nH]1.
What is the InChIKey of 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide?
The InChIKey is JDXPGGZOMSSPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2S/c1-3-13-21-17(23-22-13)27-9-14-20-16(26-24-14)7-6-15(25)19-12-8-11(18)5-4-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,25)(H,21,22,23).
What are the key properties of 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide?
3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide has a molecular weight of 390.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide is sourced from PubChem (CID 50810012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).