3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C12H10N4O3 — CID 43150141

IUPAC3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cnn(-c3ccccc3)n2)=NO1
InChIInChI=1S/C12H10N4O3/c17-12(18)11-6-9(15-19-11)10-7-13-16(14-10)8-4-2-1-3-5-8/h1-5,7,11H,6H2,(H,17,18)
InChIKeyYRJGWRMIKRKVKO-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.84
Rot. Bonds3

About 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 43150141) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID43150141
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(c2cnn(-c3ccccc3)n2)=NO1
InChIInChI=1S/C12H10N4O3/c17-12(18)11-6-9(15-19-11)10-7-13-16(14-10)8-4-2-1-3-5-8/h1-5,7,11H,6H2,(H,17,18)
InChIKeyYRJGWRMIKRKVKO-UHFFFAOYSA-N
XLogP0.84
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 43150141) is 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(c2cnn(-c3ccccc3)n2)=NO1.
What is the InChIKey of 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is YRJGWRMIKRKVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-12(18)11-6-9(15-19-11)10-7-13-16(14-10)8-4-2-1-3-5-8/h1-5,7,11H,6H2,(H,17,18).
What are the key properties of 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyltriazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43150141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).