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

C9H11F3N4S — CID 107304506

IUPAC3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N4S/c1-6(2)16(5-3-4-13)8-14-7(15-17-8)9(10,11)12/h6H,3,5H2,1-2H3
InChIKeyWWTGERIRLLBZQE-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.69
Rot. Bonds4

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

3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (PubChem CID 107304506) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
PubChem CID107304506
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11F3N4S/c1-6(2)16(5-3-4-13)8-14-7(15-17-8)9(10,11)12/h6H,3,5H2,1-2H3
InChIKeyWWTGERIRLLBZQE-UHFFFAOYSA-N
XLogP2.69
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (CID 107304506) is 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.
What is the SMILES notation for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The canonical SMILES for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is CC(C)N(CCC#N)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The InChIKey is WWTGERIRLLBZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c1-6(2)16(5-3-4-13)8-14-7(15-17-8)9(10,11)12/h6H,3,5H2,1-2H3.
What are the key properties of 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile has a molecular weight of 264.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is sourced from PubChem (CID 107304506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).