5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C9H10N4O3 — CID 61397331

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc(C)n(Cc2cc(C(=O)O)no2)n1
InChIInChI=1S/C9H10N4O3/c1-5-10-6(2)13(11-5)4-7-3-8(9(14)15)12-16-7/h3H,4H2,1-2H3,(H,14,15)
InChIKeyYVYWIYRAQFIDIL-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.63
Rot. Bonds3

About 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397331) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397331
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc(C)n(Cc2cc(C(=O)O)no2)n1
InChIInChI=1S/C9H10N4O3/c1-5-10-6(2)13(11-5)4-7-3-8(9(14)15)12-16-7/h3H,4H2,1-2H3,(H,14,15)
InChIKeyYVYWIYRAQFIDIL-UHFFFAOYSA-N
XLogP0.63
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397331) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is Cc1nc(C)n(Cc2cc(C(=O)O)no2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YVYWIYRAQFIDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-5-10-6(2)13(11-5)4-7-3-8(9(14)15)12-16-7/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 222.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).