2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile

C9H6F3N5 — CID 84800793

IUPAC2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile
SMILESCC(C#N)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H6F3N5/c1-5(2-13)6-3-14-8-15-7(9(10,11)12)16-17(8)4-6/h3-5H,1H3
InChIKeyKYAIGPYGODADCK-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.77
Rot. Bonds1

About 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile

2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile (PubChem CID 84800793) has the molecular formula C9H6F3N5 and a molecular weight of 241.18 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile
PubChem CID84800793
Molecular FormulaC9H6F3N5
Molecular Weight241.18 g/mol
Exact Mass241.06
IUPAC Name2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile
SMILESCC(C#N)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C9H6F3N5/c1-5(2-13)6-3-14-8-15-7(9(10,11)12)16-17(8)4-6/h3-5H,1H3
InChIKeyKYAIGPYGODADCK-UHFFFAOYSA-N
XLogP1.77
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-1,2,4-triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 11423738
6-Tert-butyl-2-(4-fluoropent-2-en-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 123583424
3-(1,1,2-Trifluoroethyl)pyrazolo[1,5-a]pyrimidine
CID 139608471
2,2-Difluoropropane;2-methyl-5-(1-methylpyrazol-4-yl)pyrimidine
CID 143813096
2-Fluoro-6-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 145436390
2-(4-Tert-butylpyrazol-1-yl)-5-fluoropyrimidine
CID 153298699
3-Tert-butyl-6-fluoropyrazolo[1,5-a]pyrimidin-2-amine
CID 164955557
2-Methyl-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazine
CID 169875327
5,6-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 174520509
2-Methyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 175873064
8-(2,2,2-Trifluoroethyl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 175883231
1-Ethyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 176219594

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile?
The IUPAC name of 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile (CID 84800793) is 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile.
What is the SMILES notation for 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile?
The canonical SMILES for 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile is CC(C#N)c1cnc2nc(C(F)(F)F)nn2c1.
What is the InChIKey of 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile?
The InChIKey is KYAIGPYGODADCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5/c1-5(2-13)6-3-14-8-15-7(9(10,11)12)16-17(8)4-6/h3-5H,1H3.
What are the key properties of 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile?
2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile has a molecular weight of 241.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanenitrile is sourced from PubChem (CID 84800793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).