2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

C6H6N6O3 — CID 135398175

IUPAC2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESNc1nonc1-c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C6H6N6O3/c7-5-4(11-15-12-5)6-8-2(9-10-6)1-3(13)14/h1H2,(H2,7,12)(H,13,14)(H,8,9,10)
InChIKeyXHAAZZWQZZKKEU-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.94
Rot. Bonds3

About 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 135398175) has the molecular formula C6H6N6O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID135398175
Molecular FormulaC6H6N6O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESNc1nonc1-c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C6H6N6O3/c7-5-4(11-15-12-5)6-8-2(9-10-6)1-3(13)14/h1H2,(H2,7,12)(H,13,14)(H,8,9,10)
InChIKeyXHAAZZWQZZKKEU-UHFFFAOYSA-N
XLogP-0.94
TPSA143.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 135398175) is 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid is Nc1nonc1-c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is XHAAZZWQZZKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O3/c7-5-4(11-15-12-5)6-8-2(9-10-6)1-3(13)14/h1H2,(H2,7,12)(H,13,14)(H,8,9,10).
What are the key properties of 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 210.15 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 135398175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).