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

C18H22F3N7OS — CID 37115162

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1
InChIInChI=1S/C18H22F3N7OS/c1-5-11(6-2)14-25-26-17(30-14)23-13(29)8-7-12-9(3)22-16-24-15(18(19,20)21)27-28(16)10(12)4/h11H,5-8H2,1-4H3,(H,23,26,29)
InChIKeyYJIOMOARGAJLRF-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.09
Rot. Bonds7

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 37115162) has the molecular formula C18H22F3N7OS and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID37115162
Molecular FormulaC18H22F3N7OS
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1
InChIInChI=1S/C18H22F3N7OS/c1-5-11(6-2)14-25-26-17(30-14)23-13(29)8-7-12-9(3)22-16-24-15(18(19,20)21)27-28(16)10(12)4/h11H,5-8H2,1-4H3,(H,23,26,29)
InChIKeyYJIOMOARGAJLRF-UHFFFAOYSA-N
XLogP4.09
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-pentan-3-ylpropanamide
CID 134030154
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]butanoic acid
CID 119223730
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24509502
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 17476485
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylbutan-2-yl)propanamide
CID 51265365
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 46632424
2-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55433497
ethyl 4-cyano-5-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-methylthiophene-2-carboxylate
CID 55433702
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(methylamino)propyl]propanamide
CID 120828780
N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 55589441
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120828779

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-(5-pentan-3-yl-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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 37115162) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-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-(5-pentan-3-yl-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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is CCC(CC)c1nnc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)s1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YJIOMOARGAJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7OS/c1-5-11(6-2)14-25-26-17(30-14)23-13(29)8-7-12-9(3)22-16-24-15(18(19,20)21)27-28(16)10(12)4/h11H,5-8H2,1-4H3,(H,23,26,29).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 441.48 g/mol, XLogP of 4.09, 7 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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 37115162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).