1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C16H12F2N4O2S — CID 4815419

IUPAC1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N4O2S/c1-9(15(24)10-2-7-13(17)14(18)8-10)25-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h2-9,23H,1H3
InChIKeyOOJBGDBCPKPZAC-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.01
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 4815419) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID4815419
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H12F2N4O2S/c1-9(15(24)10-2-7-13(17)14(18)8-10)25-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h2-9,23H,1H3
InChIKeyOOJBGDBCPKPZAC-UHFFFAOYSA-N
XLogP3.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 4815419) is 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is OOJBGDBCPKPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c1-9(15(24)10-2-7-13(17)14(18)8-10)25-16-19-20-21-22(16)11-3-5-12(23)6-4-11/h2-9,23H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 362.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 4815419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).