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

C16H18F3N7OS — CID 18145032

IUPAC2-[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
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C16H18F3N7OS/c1-7(2)5-12-23-24-15(28-12)21-11(27)6-10-8(3)20-14-22-13(16(17,18)19)25-26(14)9(10)4/h7H,5-6H2,1-4H3,(H,21,24,27)
InChIKeyGPADQGPVWXOQQD-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.99
Rot. Bonds5

About 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

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 (PubChem CID 18145032) has the molecular formula C16H18F3N7OS and a molecular weight of 413.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID18145032
Molecular FormulaC16H18F3N7OS
Molecular Weight413.43 g/mol
Exact Mass413.12
IUPAC Name2-[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
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C16H18F3N7OS/c1-7(2)5-12-23-24-15(28-12)21-11(27)6-10-8(3)20-14-22-13(16(17,18)19)25-26(14)9(10)4/h7H,5-6H2,1-4H3,(H,21,24,27)
InChIKeyGPADQGPVWXOQQD-UHFFFAOYSA-N
XLogP2.99
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 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?
The InChIKey is GPADQGPVWXOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7OS/c1-7(2)5-12-23-24-15(28-12)21-11(27)6-10-8(3)20-14-22-13(16(17,18)19)25-26(14)9(10)4/h7H,5-6H2,1-4H3,(H,21,24,27).
What are the key properties of 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?
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 has a molecular weight of 413.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18145032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).