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

C8H5N5O3 — CID 62950672

IUPAC5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1ncn(Cc2cc(C(=O)O)no2)n1
InChIInChI=1S/C8H5N5O3/c9-2-7-10-4-13(11-7)3-5-1-6(8(14)15)12-16-5/h1,4H,3H2,(H,14,15)
InChIKeyMWUXWULKZWSCEV-UHFFFAOYSA-N
MW219.16 g/mol
LogP-0.12
Rot. Bonds3

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

5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 62950672) has the molecular formula C8H5N5O3 and a molecular weight of 219.16 g/mol. Its IUPAC name is 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID62950672
Molecular FormulaC8H5N5O3
Molecular Weight219.16 g/mol
Exact Mass219.04
IUPAC Name5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESN#Cc1ncn(Cc2cc(C(=O)O)no2)n1
InChIInChI=1S/C8H5N5O3/c9-2-7-10-4-13(11-7)3-5-1-6(8(14)15)12-16-5/h1,4H,3H2,(H,14,15)
InChIKeyMWUXWULKZWSCEV-UHFFFAOYSA-N
XLogP-0.12
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 62950672) is 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is N#Cc1ncn(Cc2cc(C(=O)O)no2)n1.
What is the InChIKey of 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is MWUXWULKZWSCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O3/c9-2-7-10-4-13(11-7)3-5-1-6(8(14)15)12-16-5/h1,4H,3H2,(H,14,15).
What are the key properties of 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 219.16 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 62950672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).