3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile

C17H13F2N3S — CID 68552984

IUPAC3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile
SMILESN#CCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H13F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9H2
InChIKeyUYEJIBRYGGCEKM-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.12
Rot. Bonds4

About 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile

3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile (PubChem CID 68552984) has the molecular formula C17H13F2N3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile
PubChem CID68552984
Molecular FormulaC17H13F2N3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile
SMILESN#CCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1
InChIInChI=1S/C17H13F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9H2
InChIKeyUYEJIBRYGGCEKM-UHFFFAOYSA-N
XLogP4.12
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile (CID 68552984) is 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile is N#CCCC1(c2ccccc2)NN=C(c2cc(F)ccc2F)S1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile?
The InChIKey is UYEJIBRYGGCEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3S/c18-13-7-8-15(19)14(11-13)16-21-22-17(23-16,9-4-10-20)12-5-2-1-3-6-12/h1-3,5-8,11,22H,4,9H2.
What are the key properties of 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile?
3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile has a molecular weight of 329.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-2-phenyl-3H-1,3,4-thiadiazol-2-yl]propanenitrile is sourced from PubChem (CID 68552984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).