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

C14H13N3O3 — CID 65295006

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc3oc(C(=O)O)cc3c2)n1
InChIInChI=1S/C14H13N3O3/c1-8-15-9(2)17(16-8)7-10-3-4-12-11(5-10)6-13(20-12)14(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyPAMLVHAZXLWGFA-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.39
Rot. Bonds3

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

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 65295006) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID65295006
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc3oc(C(=O)O)cc3c2)n1
InChIInChI=1S/C14H13N3O3/c1-8-15-9(2)17(16-8)7-10-3-4-12-11(5-10)6-13(20-12)14(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyPAMLVHAZXLWGFA-UHFFFAOYSA-N
XLogP2.39
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 65295006) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1nc(C)n(Cc2ccc3oc(C(=O)O)cc3c2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is PAMLVHAZXLWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-15-9(2)17(16-8)7-10-3-4-12-11(5-10)6-13(20-12)14(18)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65295006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).