1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone

C16H11F3N4O4S — CID 30159712

IUPAC1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11F3N4O4S/c17-16(18,19)27-11-4-2-10(3-5-11)23-15(20-21-22-23)28-8-14(26)9-1-6-12(24)13(25)7-9/h1-7,24-25H,8H2
InChIKeyMEJRJSJFIGVJGT-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.95
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 30159712) has the molecular formula C16H11F3N4O4S and a molecular weight of 412.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone
PubChem CID30159712
Molecular FormulaC16H11F3N4O4S
Molecular Weight412.35 g/mol
Exact Mass412.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11F3N4O4S/c17-16(18,19)27-11-4-2-10(3-5-11)23-15(20-21-22-23)28-8-14(26)9-1-6-12(24)13(25)7-9/h1-7,24-25H,8H2
InChIKeyMEJRJSJFIGVJGT-UHFFFAOYSA-N
XLogP2.95
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone (CID 30159712) is 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is MEJRJSJFIGVJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4S/c17-16(18,19)27-11-4-2-10(3-5-11)23-15(20-21-22-23)28-8-14(26)9-1-6-12(24)13(25)7-9/h1-7,24-25H,8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 412.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 30159712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).