4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

C19H14N4O2S — CID 162676225

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccc4ccccc4c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H14N4O2S/c24-16-8-7-15(17(25)10-16)11-20-23-18(21-22-19(23)26)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,24-25H,(H,22,26)/b20-11+
InChIKeyWSZLFKMEODASHX-RGVLZGJSSA-N
MW362.41 g/mol
LogP4.05
Rot. Bonds3

About 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 162676225) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID162676225
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3ccc4ccccc4c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H14N4O2S/c24-16-8-7-15(17(25)10-16)11-20-23-18(21-22-19(23)26)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,24-25H,(H,22,26)/b20-11+
InChIKeyWSZLFKMEODASHX-RGVLZGJSSA-N
XLogP4.05
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione (CID 162676225) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3ccc4ccccc4c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WSZLFKMEODASHX-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-16-8-7-15(17(25)10-16)11-20-23-18(21-22-19(23)26)14-6-5-12-3-1-2-4-13(12)9-14/h1-11,24-25H,(H,22,26)/b20-11+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 362.41 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162676225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).