2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one

C16H14N4O2S — CID 4821650

IUPAC2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11(15(22)12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(21)10-8-13/h2-11,21H,1H3
InChIKeyZQSAAUIZMAZEEW-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one (PubChem CID 4821650) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one
PubChem CID4821650
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one
SMILESCC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11(15(22)12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(21)10-8-13/h2-11,21H,1H3
InChIKeyZQSAAUIZMAZEEW-UHFFFAOYSA-N
XLogP2.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one (CID 4821650) is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one is CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one?
The InChIKey is ZQSAAUIZMAZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-11(15(22)12-5-3-2-4-6-12)23-16-17-18-19-20(16)13-7-9-14(21)10-8-13/h2-11,21H,1H3.
What are the key properties of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one?
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one has a molecular weight of 326.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 4821650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).