1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C14H11F2N5O2S — CID 86912268

IUPAC1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N5O2S/c1-8(13(22)10-3-2-9(15)4-11(10)16)24-14-20-19-12(23-14)5-21-7-17-6-18-21/h2-4,6-8H,5H2,1H3
InChIKeyCIKQPKKGZNJSJN-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.35
Rot. Bonds6

About 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 86912268) has the molecular formula C14H11F2N5O2S and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID86912268
Molecular FormulaC14H11F2N5O2S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(Cn2cncn2)o1)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N5O2S/c1-8(13(22)10-3-2-9(15)4-11(10)16)24-14-20-19-12(23-14)5-21-7-17-6-18-21/h2-4,6-8H,5H2,1H3
InChIKeyCIKQPKKGZNJSJN-UHFFFAOYSA-N
XLogP2.35
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819899
N-(3-bromophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78819893
N-naphthalen-2-yl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78804800
N-cycloheptyl-3-methyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 78846580
ethyl 4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]pentanoate
CID 119038216
N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804698
1-(2,4-difluorophenyl)-2-phenylsulfanylpropan-1-one
CID 43232354
1-(5-methylthiophen-2-yl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 86906472
N-(3,4-dimethylphenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804617
N-(4-chlorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78804689
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
N-phenyl-4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 86906468

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 86912268) is 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is CC(Sc1nnc(Cn2cncn2)o1)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is CIKQPKKGZNJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5O2S/c1-8(13(22)10-3-2-9(15)4-11(10)16)24-14-20-19-12(23-14)5-21-7-17-6-18-21/h2-4,6-8H,5H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 351.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 86912268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).