5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

C12H11N3O3 — CID 167872169

IUPAC5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCn1ncc(-c2ccc3c(c2)CC(C(=O)O)O3)n1
InChIInChI=1S/C12H11N3O3/c1-15-13-6-9(14-15)7-2-3-10-8(4-7)5-11(18-10)12(16)17/h2-4,6,11H,5H2,1H3,(H,16,17)
InChIKeyKKCGISRIGGWOPJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.87
Rot. Bonds2

About 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 167872169) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID167872169
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCn1ncc(-c2ccc3c(c2)CC(C(=O)O)O3)n1
InChIInChI=1S/C12H11N3O3/c1-15-13-6-9(14-15)7-2-3-10-8(4-7)5-11(18-10)12(16)17/h2-4,6,11H,5H2,1H3,(H,16,17)
InChIKeyKKCGISRIGGWOPJ-UHFFFAOYSA-N
XLogP0.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-{3-[3-Methoxy-2-propyl-4-(3H-[1,2,3]triazol-4-yl)-phenoxy]-propoxy}-8-propyl-chroman-2-carboxylic acid
CID 10436331
Propan-2-yl 4-methoxy-3-(2-methyltriazol-4-yl)benzoate
CID 176031276
Ethyl [4-(2-ethyl-2H-1,2,3-triazol-4-yl)phenoxy]acetate
CID 13399706
Ethyl 2-[4-(2-ethyl-2H-1,2,3-triazol-4-yl)phenoxy]propanoate
CID 13399707
[4-(2-Ethyl-2H-1,2,3-triazol-4-yl)phenoxy]acetic acid
CID 13399710
2-[4-(2-Ethyl-2H-1,2,3-triazol-4-yl)phenoxy]propanoic acid
CID 13399711
5-(2-Ethyl-5-methylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 139019059
6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 167746436
6-(2-methyltriazol-4-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 167793768
2-[4-(2-Methyltriazol-4-yl)phenoxy]propanoic acid
CID 167804898
5-(3-Methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 167857595
3-[4-Methyl-2-(2-methyltriazol-4-yl)phenoxy]propanoic acid
CID 167888044

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 167872169) is 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is Cn1ncc(-c2ccc3c(c2)CC(C(=O)O)O3)n1.
What is the InChIKey of 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is KKCGISRIGGWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-13-6-9(14-15)7-2-3-10-8(4-7)5-11(18-10)12(16)17/h2-4,6,11H,5H2,1H3,(H,16,17).
What are the key properties of 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid?
5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyltriazol-4-yl)-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167872169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).