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

C18H24F3N5O3S — CID 55451208

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24F3N5O3S/c1-4-8-25(13-7-9-30(28,29)10-13)15(27)6-5-14-11(2)22-17-23-16(18(19,20)21)24-26(17)12(14)3/h13H,4-10H2,1-3H3
InChIKeyBCPPFECGIHSPBH-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.12
Rot. Bonds6

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

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide (PubChem CID 55451208) has the molecular formula C18H24F3N5O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
PubChem CID55451208
Molecular FormulaC18H24F3N5O3S
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24F3N5O3S/c1-4-8-25(13-7-9-30(28,29)10-13)15(27)6-5-14-11(2)22-17-23-16(18(19,20)21)24-26(17)12(14)3/h13H,4-10H2,1-3H3
InChIKeyBCPPFECGIHSPBH-UHFFFAOYSA-N
XLogP2.12
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide (CID 55451208) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide is CCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The InChIKey is BCPPFECGIHSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3S/c1-4-8-25(13-7-9-30(28,29)10-13)15(27)6-5-14-11(2)22-17-23-16(18(19,20)21)24-26(17)12(14)3/h13H,4-10H2,1-3H3.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide has a molecular weight of 447.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 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-(1,1-dioxothiolan-3-yl)-N-propylpropanamide is sourced from PubChem (CID 55451208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).