3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

C13H12F3N7OS — CID 29370391

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nncs1
InChIInChI=1S/C13H12F3N7OS/c1-6-8(3-4-9(24)19-12-21-17-5-25-12)7(2)23-11(18-6)20-10(22-23)13(14,15)16/h5H,3-4H2,1-2H3,(H,19,21,24)
InChIKeyCABNTCYNCWXRDU-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.18
Rot. Bonds4

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 29370391) has the molecular formula C13H12F3N7OS and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID29370391
Molecular FormulaC13H12F3N7OS
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nncs1
InChIInChI=1S/C13H12F3N7OS/c1-6-8(3-4-9(24)19-12-21-17-5-25-12)7(2)23-11(18-6)20-10(22-23)13(14,15)16/h5H,3-4H2,1-2H3,(H,19,21,24)
InChIKeyCABNTCYNCWXRDU-UHFFFAOYSA-N
XLogP2.18
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-amino-1,3-thiazol-4-yl)-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 3238939
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 39948225
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 8098772
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17446874
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8927346
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 17476772
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 17476788
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 17491930
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 18105641
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)propanamide
CID 18114514
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 18128749
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 18145032

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 29370391) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nncs1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is CABNTCYNCWXRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7OS/c1-6-8(3-4-9(24)19-12-21-17-5-25-12)7(2)23-11(18-6)20-10(22-23)13(14,15)16/h5H,3-4H2,1-2H3,(H,19,21,24).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 371.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 29370391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).