2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

C15H11ClN4O3S — CID 7856860

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11ClN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2
InChIKeyLFJSVUTWVSPZHL-UHFFFAOYSA-N
MW362.80 g/mol
LogP2.70
Rot. Bonds5

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 7856860) has the molecular formula C15H11ClN4O3S and a molecular weight of 362.80 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID7856860
Molecular FormulaC15H11ClN4O3S
Molecular Weight362.80 g/mol
Exact Mass362.02
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11ClN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2
InChIKeyLFJSVUTWVSPZHL-UHFFFAOYSA-N
XLogP2.70
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 52.70
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 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone (CID 7856860) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is O=C(CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is LFJSVUTWVSPZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 362.80 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 7856860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).