5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide

C13H14N4O2 — CID 169403260

IUPAC5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide
SMILESCC1(C)Cc2cc(-c3n[nH]nc3C(N)=O)ccc2O1
InChIInChI=1S/C13H14N4O2/c1-13(2)6-8-5-7(3-4-9(8)19-13)10-11(12(14)18)16-17-15-10/h3-5H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyUWZHBKBDHSEBDW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.28
Rot. Bonds2

About 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide

5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide (PubChem CID 169403260) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide
PubChem CID169403260
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide
SMILESCC1(C)Cc2cc(-c3n[nH]nc3C(N)=O)ccc2O1
InChIInChI=1S/C13H14N4O2/c1-13(2)6-8-5-7(3-4-9(8)19-13)10-11(12(14)18)16-17-15-10/h3-5H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyUWZHBKBDHSEBDW-UHFFFAOYSA-N
XLogP1.28
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide (CID 169403260) is 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide is CC1(C)Cc2cc(-c3n[nH]nc3C(N)=O)ccc2O1.
What is the InChIKey of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide?
The InChIKey is UWZHBKBDHSEBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-13(2)6-8-5-7(3-4-9(8)19-13)10-11(12(14)18)16-17-15-10/h3-5H,6H2,1-2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide?
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).