2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid

C9H9N5O2 — CID 107461298

IUPAC2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ncccn2)nn1
InChIInChI=1S/C9H9N5O2/c15-9(16)4-7-5-14(13-12-7)6-8-10-2-1-3-11-8/h1-3,5H,4,6H2,(H,15,16)
InChIKeyPEWYWFGEBYTGRE-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.26
Rot. Bonds4

About 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid

2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid (PubChem CID 107461298) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid
PubChem CID107461298
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ncccn2)nn1
InChIInChI=1S/C9H9N5O2/c15-9(16)4-7-5-14(13-12-7)6-8-10-2-1-3-11-8/h1-3,5H,4,6H2,(H,15,16)
InChIKeyPEWYWFGEBYTGRE-UHFFFAOYSA-N
XLogP-0.26
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 ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid (CID 107461298) is 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2ncccn2)nn1.
What is the InChIKey of 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid?
The InChIKey is PEWYWFGEBYTGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c15-9(16)4-7-5-14(13-12-7)6-8-10-2-1-3-11-8/h1-3,5H,4,6H2,(H,15,16).
What are the key properties of 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid?
2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid has a molecular weight of 219.20 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).