3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one

C17H14N4O3 — CID 46890469

IUPAC3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESO=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H14N4O3/c22-14(12-4-2-1-3-5-12)8-9-21-17(18-19-20-21)13-6-7-15-16(10-13)24-11-23-15/h1-7,10H,8-9,11H2
InChIKeyXZDUJYUYLDTLED-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.34
Rot. Bonds5

About 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one

3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one (PubChem CID 46890469) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one
PubChem CID46890469
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESO=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H14N4O3/c22-14(12-4-2-1-3-5-12)8-9-21-17(18-19-20-21)13-6-7-15-16(10-13)24-11-23-15/h1-7,10H,8-9,11H2
InChIKeyXZDUJYUYLDTLED-UHFFFAOYSA-N
XLogP2.34
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one (CID 46890469) is 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one is O=C(CCn1nnnc1-c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one?
The InChIKey is XZDUJYUYLDTLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-14(12-4-2-1-3-5-12)8-9-21-17(18-19-20-21)13-6-7-15-16(10-13)24-11-23-15/h1-7,10H,8-9,11H2.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one?
3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one has a molecular weight of 322.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).