2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

C11H16N4O3 — CID 136776020

IUPAC2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc2n(n1)C(C1CCOC1)CCN2
InChIInChI=1S/C11H16N4O3/c16-10(17)5-9-13-11-12-3-1-8(15(11)14-9)7-2-4-18-6-7/h7-8H,1-6H2,(H,16,17)(H,12,13,14)
InChIKeyMZXFOQDHAPDAGT-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.30
Rot. Bonds3

About 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (PubChem CID 136776020) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
PubChem CID136776020
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc2n(n1)C(C1CCOC1)CCN2
InChIInChI=1S/C11H16N4O3/c16-10(17)5-9-13-11-12-3-1-8(15(11)14-9)7-2-4-18-6-7/h7-8H,1-6H2,(H,16,17)(H,12,13,14)
InChIKeyMZXFOQDHAPDAGT-UHFFFAOYSA-N
XLogP0.30
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (CID 136776020) is 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is O=C(O)Cc1nc2n(n1)C(C1CCOC1)CCN2.
What is the InChIKey of 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The InChIKey is MZXFOQDHAPDAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(17)5-9-13-11-12-3-1-8(15(11)14-9)7-2-4-18-6-7/h7-8H,1-6H2,(H,16,17)(H,12,13,14).
What are the key properties of 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(oxolan-3-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 136776020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).