7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C7H7F3N4O2 — CID 136687988

IUPAC7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C7H7F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h3H,1-2H2,(H,15,16)(H,11,12,13)
InChIKeyRZIGZVNEEMURKG-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.90
Rot. Bonds1

About 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 136687988) has the molecular formula C7H7F3N4O2 and a molecular weight of 236.15 g/mol. Its IUPAC name is 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID136687988
Molecular FormulaC7H7F3N4O2
Molecular Weight236.15 g/mol
Exact Mass236.05
IUPAC Name7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)C(C(F)(F)F)CCN2
InChIInChI=1S/C7H7F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h3H,1-2H2,(H,15,16)(H,11,12,13)
InChIKeyRZIGZVNEEMURKG-UHFFFAOYSA-N
XLogP0.90
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 136687988) is 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2n(n1)C(C(F)(F)F)CCN2.
What is the InChIKey of 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is RZIGZVNEEMURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O2/c8-7(9,10)3-1-2-11-6-12-4(5(15)16)13-14(3)6/h3H,1-2H2,(H,15,16)(H,11,12,13).
What are the key properties of 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 236.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 136687988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).