1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid

C11H8N6O3 — CID 685156

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
SMILESNc1nonc1-n1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C11H8N6O3/c12-9-10(15-20-14-9)17-8(6-4-2-1-3-5-6)7(11(18)19)13-16-17/h1-5H,(H2,12,14)(H,18,19)
InChIKeyKHLKPBNYKKVIAM-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.60
Rot. Bonds3

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 685156) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
PubChem CID685156
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
SMILESNc1nonc1-n1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C11H8N6O3/c12-9-10(15-20-14-9)17-8(6-4-2-1-3-5-6)7(11(18)19)13-16-17/h1-5H,(H2,12,14)(H,18,19)
InChIKeyKHLKPBNYKKVIAM-UHFFFAOYSA-N
XLogP0.60
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid (CID 685156) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid is Nc1nonc1-n1nnc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is KHLKPBNYKKVIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c12-9-10(15-20-14-9)17-8(6-4-2-1-3-5-6)7(11(18)19)13-16-17/h1-5H,(H2,12,14)(H,18,19).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 685156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).