3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

C8H9F3N4S — CID 114449524

IUPAC3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCCN(CCC#N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-3,5H2,1H3
InChIKeyXFMIKRYNRQXOHV-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.30
Rot. Bonds4

About 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (PubChem CID 114449524) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
PubChem CID114449524
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCCN(CCC#N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H9F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-3,5H2,1H3
InChIKeyXFMIKRYNRQXOHV-UHFFFAOYSA-N
XLogP2.30
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (CID 114449524) is 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is CCN(CCC#N)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The InChIKey is XFMIKRYNRQXOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-2-15(5-3-4-12)7-14-13-6(16-7)8(9,10)11/h2-3,5H2,1H3.
What are the key properties of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile has a molecular weight of 250.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is sourced from PubChem (CID 114449524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).