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

C15H20F3N5O3S — CID 60550174

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C15H20F3N5O3S/c1-9-11(5-6-12(24)19-7-4-8-27(3,25)26)10(2)23-14(20-9)21-13(22-23)15(16,17)18/h4-8H2,1-3H3,(H,19,24)
InChIKeyBEVIOKQLDPTGAH-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.24
Rot. Bonds7

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide (PubChem CID 60550174) has the molecular formula C15H20F3N5O3S and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide
PubChem CID60550174
Molecular FormulaC15H20F3N5O3S
Molecular Weight407.42 g/mol
Exact Mass407.12
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C15H20F3N5O3S/c1-9-11(5-6-12(24)19-7-4-8-27(3,25)26)10(2)23-14(20-9)21-13(22-23)15(16,17)18/h4-8H2,1-3H3,(H,19,24)
InChIKeyBEVIOKQLDPTGAH-UHFFFAOYSA-N
XLogP1.24
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-methylsulfonylpropyl)propanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide (CID 60550174) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide?
The InChIKey is BEVIOKQLDPTGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3S/c1-9-11(5-6-12(24)19-7-4-8-27(3,25)26)10(2)23-14(20-9)21-13(22-23)15(16,17)18/h4-8H2,1-3H3,(H,19,24).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfonylpropyl)propanamide has a molecular weight of 407.42 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylsulfonylpropyl)propanamide is sourced from PubChem (CID 60550174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).