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

C7H8F2N4O2 — CID 136687989

IUPAC7-(difluoromethyl)-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)CCN2
InChIInChI=1S/C7H8F2N4O2/c8-4(9)3-1-2-10-7-11-5(6(14)15)12-13(3)7/h3-4H,1-2H2,(H,14,15)(H,10,11,12)
InChIKeyBCWQKSROHHUFTE-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.60
Rot. Bonds2

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

7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 136687989) has the molecular formula C7H8F2N4O2 and a molecular weight of 218.16 g/mol. Its IUPAC name is 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID136687989
Molecular FormulaC7H8F2N4O2
Molecular Weight218.16 g/mol
Exact Mass218.06
IUPAC Name7-(difluoromethyl)-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)CCN2
InChIInChI=1S/C7H8F2N4O2/c8-4(9)3-1-2-10-7-11-5(6(14)15)12-13(3)7/h3-4H,1-2H2,(H,14,15)(H,10,11,12)
InChIKeyBCWQKSROHHUFTE-UHFFFAOYSA-N
XLogP0.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 136687989) is 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(difluoromethyl)-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)CCN2.
What is the InChIKey of 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is BCWQKSROHHUFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N4O2/c8-4(9)3-1-2-10-7-11-5(6(14)15)12-13(3)7/h3-4H,1-2H2,(H,14,15)(H,10,11,12).
What are the key properties of 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 218.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 136687989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).