3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid

C11H12F3N4O2+ — CID 8829769

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
SMILESCc1nc2nc(C(F)(F)F)[nH][n+]2c(C)c1CCC(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p+1
InChIKeyRXGDIZGVBPYXKR-UHFFFAOYSA-O
MW289.24 g/mol
LogP1.20
Rot. Bonds3

About 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid

3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid (PubChem CID 8829769) has the molecular formula C11H12F3N4O2+ and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
PubChem CID8829769
Molecular FormulaC11H12F3N4O2+
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid
SMILESCc1nc2nc(C(F)(F)F)[nH][n+]2c(C)c1CCC(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p+1
InChIKeyRXGDIZGVBPYXKR-UHFFFAOYSA-O
XLogP1.20
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 1092114
2,5,7-Trimethyl[1,2,4]triazolo[1,5-a]pyrimidine-6-propanoic acid
CID 6485514
3-(2-Amino-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 4962635
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 7131366
3-[2-(Aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-[5,7-Dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 7131365
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoate
CID 8829768
3-[5,7-Dimethyl-2-(trifluoromethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 16788341
3-[2-(Difluoromethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 16794621
N'-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoyl]-2-methylpropanehydrazide
CID 18110446
Cyanomethyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030356
(4,6-Diamino-1,3,5-triazin-2-yl)methyl 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27212474

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid (CID 8829769) is 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid is Cc1nc2nc(C(F)(F)F)[nH][n+]2c(C)c1CCC(=O)O.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid?
The InChIKey is RXGDIZGVBPYXKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)/p+1.
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid?
3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid has a molecular weight of 289.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-6-yl]propanoic acid is sourced from PubChem (CID 8829769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).