1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

C16H11FN4O3 — CID 7713250

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11FN4O3/c17-12-4-1-10(2-5-12)16-18-20-21(19-16)8-13(22)11-3-6-14-15(7-11)24-9-23-14/h1-7H,8-9H2
InChIKeyCCZMSEIKCPZZFL-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.09
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 7713250) has the molecular formula C16H11FN4O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID7713250
Molecular FormulaC16H11FN4O3
Molecular Weight326.29 g/mol
Exact Mass326.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11FN4O3/c17-12-4-1-10(2-5-12)16-18-20-21(19-16)8-13(22)11-3-6-14-15(7-11)24-9-23-14/h1-7H,8-9H2
InChIKeyCCZMSEIKCPZZFL-UHFFFAOYSA-N
XLogP2.09
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (CID 7713250) is 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is CCZMSEIKCPZZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3/c17-12-4-1-10(2-5-12)16-18-20-21(19-16)8-13(22)11-3-6-14-15(7-11)24-9-23-14/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 326.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7713250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).