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

C19H26F3N5O3S — CID 55507484

IUPACN-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26F3N5O3S/c1-4-5-9-26(14-8-10-31(29,30)11-14)16(28)7-6-15-12(2)23-18-24-17(19(20,21)22)25-27(18)13(15)3/h14H,4-11H2,1-3H3
InChIKeyGTCTYPXAOCEXME-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.51
Rot. Bonds7

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

N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 55507484) has the molecular formula C19H26F3N5O3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID55507484
Molecular FormulaC19H26F3N5O3S
Molecular Weight461.51 g/mol
Exact Mass461.17
IUPAC NameN-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26F3N5O3S/c1-4-5-9-26(14-8-10-31(29,30)11-14)16(28)7-6-15-12(2)23-18-24-17(19(20,21)22)25-27(18)13(15)3/h14H,4-11H2,1-3H3
InChIKeyGTCTYPXAOCEXME-UHFFFAOYSA-N
XLogP2.51
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 55507484) is N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is CCCCN(C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is GTCTYPXAOCEXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O3S/c1-4-5-9-26(14-8-10-31(29,30)11-14)16(28)7-6-15-12(2)23-18-24-17(19(20,21)22)25-27(18)13(15)3/h14H,4-11H2,1-3H3.
What are the key properties of N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide?
N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 461.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 55507484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).