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

C19H15ClN4O3S — CID 118711731

IUPAC1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14N4O3S.ClH/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;1H
InChIKeyQAURTBKOQGWRKZ-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.62
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride (PubChem CID 118711731) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride
PubChem CID118711731
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride
SMILESCl.O=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(O)c(O)c1
InChIInChI=1S/C19H14N4O3S.ClH/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;1H
InChIKeyQAURTBKOQGWRKZ-UHFFFAOYSA-N
XLogP3.62
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.62
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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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-[5-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2010274
1-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 578393
1-(3,4-dihydroxyphenyl)-2-{[1-(1-naphthyl)-1H-tetrazol-5-yl]thio}ethanone
CID 1251060
1-(3,4-Dihydroxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethanone
CID 30159712
1-(3,4-Dihydroxyphenyl)-2-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylethanone
CID 169244126
1-(3,4-dihydroxyphenyl)-2-{[1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl]sulfanyl}ethanone
CID 1517473
1-(3,4-Dihydroxyphenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8285729
4-[(1-Naphthalen-1-yltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 1017554
2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 7856860

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride (CID 118711731) is 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride is Cl.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;hydrochloride?
The InChIKey is QAURTBKOQGWRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S.ClH/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;1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride has a molecular weight of 414.87 g/mol, XLogP of 3.62, 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;hydrochloride is sourced from PubChem (CID 118711731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).