1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid

C15H10N4O4 — CID 53192991

IUPAC1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccn1
InChIInChI=1S/C15H10N4O4/c20-15(21)13-14(10-3-1-2-6-16-10)19(18-17-13)9-4-5-11-12(7-9)23-8-22-11/h1-7H,8H2,(H,20,21)
InChIKeyBFCLUQYZBMYMSG-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.76
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid

1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 53192991) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID53192991
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccn1
InChIInChI=1S/C15H10N4O4/c20-15(21)13-14(10-3-1-2-6-16-10)19(18-17-13)9-4-5-11-12(7-9)23-8-22-11/h1-7H,8H2,(H,20,21)
InChIKeyBFCLUQYZBMYMSG-UHFFFAOYSA-N
XLogP1.76
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid (CID 53192991) is 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is BFCLUQYZBMYMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c20-15(21)13-14(10-3-1-2-6-16-10)19(18-17-13)9-4-5-11-12(7-9)23-8-22-11/h1-7H,8H2,(H,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid?
1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53192991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).