3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid

C8H7N5O4 — CID 107369713

IUPAC3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)c1cc(C(=O)O)on1
InChIInChI=1S/C8H7N5O4/c14-7(9-2-6-10-3-11-12-6)4-1-5(8(15)16)17-13-4/h1,3H,2H2,(H,9,14)(H,15,16)(H,10,11,12)
InChIKeyWOEILPGKYUDLKO-UHFFFAOYSA-N
MW237.17 g/mol
LogP-0.58
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid

3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369713) has the molecular formula C8H7N5O4 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369713
Molecular FormulaC8H7N5O4
Molecular Weight237.17 g/mol
Exact Mass237.05
IUPAC Name3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NCc1ncn[nH]1)c1cc(C(=O)O)on1
InChIInChI=1S/C8H7N5O4/c14-7(9-2-6-10-3-11-12-6)4-1-5(8(15)16)17-13-4/h1,3H,2H2,(H,9,14)(H,15,16)(H,10,11,12)
InChIKeyWOEILPGKYUDLKO-UHFFFAOYSA-N
XLogP-0.58
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid (CID 107369713) is 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid is O=C(NCc1ncn[nH]1)c1cc(C(=O)O)on1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is WOEILPGKYUDLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O4/c14-7(9-2-6-10-3-11-12-6)4-1-5(8(15)16)17-13-4/h1,3H,2H2,(H,9,14)(H,15,16)(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 237.17 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).