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

C8H9F3N4S — CID 107304505

IUPAC2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCC(C#N)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,4H2,1-2H3
InChIKeyZBWMYZREVUZWNC-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.15
Rot. Bonds3

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

2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (PubChem CID 107304505) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
PubChem CID107304505
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
SMILESCC(C#N)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,4H2,1-2H3
InChIKeyZBWMYZREVUZWNC-UHFFFAOYSA-N
XLogP2.15
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile (CID 107304505) is 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is CC(C#N)CN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
The InChIKey is ZBWMYZREVUZWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-5(3-12)4-15(2)7-13-6(14-16-7)8(9,10)11/h5H,4H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile?
2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile has a molecular weight of 250.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile is sourced from PubChem (CID 107304505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).