3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid

C9H9N5O2 — CID 107588962

IUPAC3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(-c2cncnc2)nn1
InChIInChI=1S/C9H9N5O2/c15-9(16)2-1-7-5-14(13-12-7)8-3-10-6-11-4-8/h3-6H,1-2H2,(H,15,16)
InChIKeyGTUDCUNPYOJOFN-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.07
Rot. Bonds4

About 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid

3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid (PubChem CID 107588962) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
PubChem CID107588962
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(-c2cncnc2)nn1
InChIInChI=1S/C9H9N5O2/c15-9(16)2-1-7-5-14(13-12-7)8-3-10-6-11-4-8/h3-6H,1-2H2,(H,15,16)
InChIKeyGTUDCUNPYOJOFN-UHFFFAOYSA-N
XLogP0.07
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid (CID 107588962) is 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid is O=C(O)CCc1cn(-c2cncnc2)nn1.
What is the InChIKey of 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
The InChIKey is GTUDCUNPYOJOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c15-9(16)2-1-7-5-14(13-12-7)8-3-10-6-11-4-8/h3-6H,1-2H2,(H,15,16).
What are the key properties of 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid?
3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid is sourced from PubChem (CID 107588962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).