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

C16H11F3N4O3S — CID 169244126

IUPAC1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)10-2-4-11(5-3-10)23-15(20-21-22-23)27-8-14(26)9-1-6-12(24)13(25)7-9/h1-7,24-25H,8H2
InChIKeyZIIZDZDQAVCJTH-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.07
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 169244126) has the molecular formula C16H11F3N4O3S and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone
PubChem CID169244126
Molecular FormulaC16H11F3N4O3S
Molecular Weight396.35 g/mol
Exact Mass396.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11F3N4O3S/c17-16(18,19)10-2-4-11(5-3-10)23-15(20-21-22-23)27-8-14(26)9-1-6-12(24)13(25)7-9/h1-7,24-25H,8H2
InChIKeyZIIZDZDQAVCJTH-UHFFFAOYSA-N
XLogP3.07
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone (CID 169244126) is 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is ZIIZDZDQAVCJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3S/c17-16(18,19)10-2-4-11(5-3-10)23-15(20-21-22-23)27-8-14(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-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 396.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 169244126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).