1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

C16H12N4O4S — CID 2810264

IUPAC1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N4O4S/c21-12-4-2-11(3-5-12)20-16(17-18-19-20)25-8-13(22)10-1-6-14-15(7-10)24-9-23-14/h1-7,21H,8-9H2
InChIKeyUICNJDMDTZWTGZ-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.07
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2810264) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2810264
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12N4O4S/c21-12-4-2-11(3-5-12)20-16(17-18-19-20)25-8-13(22)10-1-6-14-15(7-10)24-9-23-14/h1-7,21H,8-9H2
InChIKeyUICNJDMDTZWTGZ-UHFFFAOYSA-N
XLogP2.07
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2810264) is 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is UICNJDMDTZWTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c21-12-4-2-11(3-5-12)20-16(17-18-19-20)25-8-13(22)10-1-6-14-15(7-10)24-9-23-14/h1-7,21H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 356.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2810264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).