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

C13H8N4O3 — CID 62950303

IUPAC2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESN#Cc1ncn(Cc2oc3ccccc3c2C(=O)O)n1
InChIInChI=1S/C13H8N4O3/c14-5-11-15-7-17(16-11)6-10-12(13(18)19)8-3-1-2-4-9(8)20-10/h1-4,7H,6H2,(H,18,19)
InChIKeyMVPQTDKJDLIKPH-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.64
Rot. Bonds3

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

2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 62950303) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID62950303
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESN#Cc1ncn(Cc2oc3ccccc3c2C(=O)O)n1
InChIInChI=1S/C13H8N4O3/c14-5-11-15-7-17(16-11)6-10-12(13(18)19)8-3-1-2-4-9(8)20-10/h1-4,7H,6H2,(H,18,19)
InChIKeyMVPQTDKJDLIKPH-UHFFFAOYSA-N
XLogP1.64
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid (CID 62950303) is 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid is N#Cc1ncn(Cc2oc3ccccc3c2C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is MVPQTDKJDLIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3/c14-5-11-15-7-17(16-11)6-10-12(13(18)19)8-3-1-2-4-9(8)20-10/h1-4,7H,6H2,(H,18,19).
What are the key properties of 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-1,2,4-triazol-1-yl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 62950303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).