1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid

C16H12N4O4 — CID 53192999

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccncc1
InChIInChI=1S/C16H12N4O4/c21-16(22)14-15(10-3-5-17-6-4-10)20(19-18-14)11-1-2-12-13(9-11)24-8-7-23-12/h1-6,9H,7-8H2,(H,21,22)
InChIKeyLGQKUNLVDGKXJJ-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.80
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 53192999) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID53192999
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccncc1
InChIInChI=1S/C16H12N4O4/c21-16(22)14-15(10-3-5-17-6-4-10)20(19-18-14)11-1-2-12-13(9-11)24-8-7-23-12/h1-6,9H,7-8H2,(H,21,22)
InChIKeyLGQKUNLVDGKXJJ-UHFFFAOYSA-N
XLogP1.80
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 53192999) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccncc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is LGQKUNLVDGKXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c21-16(22)14-15(10-3-5-17-6-4-10)20(19-18-14)11-1-2-12-13(9-11)24-8-7-23-12/h1-6,9H,7-8H2,(H,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53192999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).