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

C11H9F3N4O2S — CID 3654659

IUPAC5-thiophen-2-yl-7-(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)CC(c1cccs1)N2
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)7-4-5(6-2-1-3-21-6)15-10-16-8(9(19)20)17-18(7)10/h1-3,5,7H,4H2,(H,19,20)(H,15,16,17)
InChIKeySINTYOCGLUYQQO-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.70
Rot. Bonds2

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

5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 3654659) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID3654659
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name5-thiophen-2-yl-7-(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)CC(c1cccs1)N2
InChIInChI=1S/C11H9F3N4O2S/c12-11(13,14)7-4-5(6-2-1-3-21-6)15-10-16-8(9(19)20)17-18(7)10/h1-3,5,7H,4H2,(H,19,20)(H,15,16,17)
InChIKeySINTYOCGLUYQQO-UHFFFAOYSA-N
XLogP2.70
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 3654659) is 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-thiophen-2-yl-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)CC(c1cccs1)N2.
What is the InChIKey of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is SINTYOCGLUYQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c12-11(13,14)7-4-5(6-2-1-3-21-6)15-10-16-8(9(19)20)17-18(7)10/h1-3,5,7H,4H2,(H,19,20)(H,15,16,17).
What are the key properties of 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 3654659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).