1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone

C19H14N4O3S — CID 1251060

IUPAC1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14N4O3S/c24-16-9-8-13(10-17(16)25)18(26)11-27-19-20-21-22-23(19)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,24-25H,11H2
InChIKeyJBGZPLIULYWWGC-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.20
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone (PubChem CID 1251060) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone
PubChem CID1251060
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14N4O3S/c24-16-9-8-13(10-17(16)25)18(26)11-27-19-20-21-22-23(19)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,24-25H,11H2
InChIKeyJBGZPLIULYWWGC-UHFFFAOYSA-N
XLogP3.20
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.20
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-naphthalen-1-yltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone (CID 1251060) is 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone?
The InChIKey is JBGZPLIULYWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c24-16-9-8-13(10-17(16)25)18(26)11-27-19-20-21-22-23(19)15-7-3-5-12-4-1-2-6-14(12)15/h1-10,24-25H,11H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone has a molecular weight of 378.41 g/mol, XLogP of 3.20, 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-naphthalen-1-yltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1251060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).