1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone

C14H9N3O3 — CID 737680

IUPAC1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIInChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2
InChIKeyGKBXJOCPZBRUIG-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.85
Rot. Bonds1

About 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone

1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone (PubChem CID 737680) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone
PubChem CID737680
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21
InChIInChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2
InChIKeyGKBXJOCPZBRUIG-UHFFFAOYSA-N
XLogP1.85
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone (CID 737680) is 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21.
What is the InChIKey of 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone?
The InChIKey is GKBXJOCPZBRUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c18-14(9-5-6-12-13(7-9)20-8-19-12)17-11-4-2-1-3-10(11)15-16-17/h1-7H,8H2.
What are the key properties of 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone?
1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone has a molecular weight of 267.24 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(benzotriazol-1-yl)methanone is sourced from PubChem (CID 737680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).