2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid

C12H9N7O2 — CID 43839963

IUPAC2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C12H9N7O2/c20-10(21)7-19-12(9-6-14-2-4-16-9)17-11(18-19)8-5-13-1-3-15-8/h1-6H,7H2,(H,20,21)
InChIKeyIAEDQEIGMNNNEP-UHFFFAOYSA-N
MW283.25 g/mol
LogP0.28
Rot. Bonds4

About 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid

2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 43839963) has the molecular formula C12H9N7O2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID43839963
Molecular FormulaC12H9N7O2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C12H9N7O2/c20-10(21)7-19-12(9-6-14-2-4-16-9)17-11(18-19)8-5-13-1-3-15-8/h1-6H,7H2,(H,20,21)
InChIKeyIAEDQEIGMNNNEP-UHFFFAOYSA-N
XLogP0.28
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid (CID 43839963) is 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2cnccn2)nc1-c1cnccn1.
What is the InChIKey of 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is IAEDQEIGMNNNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O2/c20-10(21)7-19-12(9-6-14-2-4-16-9)17-11(18-19)8-5-13-1-3-15-8/h1-6H,7H2,(H,20,21).
What are the key properties of 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid?
2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 283.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 43839963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).