1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone

C17H10F6N4O2S — CID 2810269

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4O2S/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)14(29)8-30-15-24-25-26-27(15)12-1-3-13(28)4-2-12/h1-7,28H,8H2
InChIKeyMDSDXRQHEGYODP-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.38
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 2810269) has the molecular formula C17H10F6N4O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID2810269
Molecular FormulaC17H10F6N4O2S
Molecular Weight448.35 g/mol
Exact Mass448.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N4O2S/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)14(29)8-30-15-24-25-26-27(15)12-1-3-13(28)4-2-12/h1-7,28H,8H2
InChIKeyMDSDXRQHEGYODP-UHFFFAOYSA-N
XLogP4.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 2810269) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is MDSDXRQHEGYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O2S/c18-16(19,20)10-5-9(6-11(7-10)17(21,22)23)14(29)8-30-15-24-25-26-27(15)12-1-3-13(28)4-2-12/h1-7,28H,8H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 448.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 2810269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).