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

C7H7F3N4S — CID 114448026

IUPAC3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCN(CCC#N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2,4H2,1H3
InChIKeyIWYSSTDSPTUJBW-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.91
Rot. Bonds3

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

3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (PubChem CID 114448026) has the molecular formula C7H7F3N4S and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
PubChem CID114448026
Molecular FormulaC7H7F3N4S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Name3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESCN(CCC#N)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H7F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2,4H2,1H3
InChIKeyIWYSSTDSPTUJBW-UHFFFAOYSA-N
XLogP1.91
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (CID 114448026) is 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is CN(CCC#N)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The InChIKey is IWYSSTDSPTUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4S/c1-14(4-2-3-11)6-13-12-5(15-6)7(8,9)10/h2,4H2,1H3.
What are the key properties of 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile has a molecular weight of 236.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is sourced from PubChem (CID 114448026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).