2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile

C13H6F3N5O2S — CID 155067989

IUPAC2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile
SMILESN#CC(C#N)=NOCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5O2S/c14-13(15,16)23-10-3-1-8(2-4-10)12-20-19-11(24-12)7-22-21-9(5-17)6-18/h1-4H,7H2
InChIKeyYNGKUZOMSOSVDZ-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.02
Rot. Bonds5

About 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile

2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile (PubChem CID 155067989) has the molecular formula C13H6F3N5O2S and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile
PubChem CID155067989
Molecular FormulaC13H6F3N5O2S
Molecular Weight353.29 g/mol
Exact Mass353.02
IUPAC Name2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile
SMILESN#CC(C#N)=NOCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5O2S/c14-13(15,16)23-10-3-1-8(2-4-10)12-20-19-11(24-12)7-22-21-9(5-17)6-18/h1-4H,7H2
InChIKeyYNGKUZOMSOSVDZ-UHFFFAOYSA-N
XLogP3.02
TPSA104.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile?
The IUPAC name of 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile (CID 155067989) is 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile.
What is the SMILES notation for 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile?
The canonical SMILES for 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile is N#CC(C#N)=NOCc1nnc(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile?
The InChIKey is YNGKUZOMSOSVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5O2S/c14-13(15,16)23-10-3-1-8(2-4-10)12-20-19-11(24-12)7-22-21-9(5-17)6-18/h1-4H,7H2.
What are the key properties of 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile?
2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile has a molecular weight of 353.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methoxyimino]propanedinitrile is sourced from PubChem (CID 155067989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).