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

C21H16N4O2S — CID 162665766

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C21H16N4O2S/c26-18-10-9-17(19(27)12-18)13-22-25-20(23-24-21(25)28)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-13,26-27H,(H,24,28)/b22-13+
InChIKeyPKVVCLJZXJWFCU-LPYMAVHISA-N
MW388.45 g/mol
LogP4.57
Rot. Bonds4

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

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162665766) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162665766
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C21H16N4O2S/c26-18-10-9-17(19(27)12-18)13-22-25-20(23-24-21(25)28)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-13,26-27H,(H,24,28)/b22-13+
InChIKeyPKVVCLJZXJWFCU-LPYMAVHISA-N
XLogP4.57
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.57
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-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione (CID 162665766) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(-c3cccc(-c4ccccc4)c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PKVVCLJZXJWFCU-LPYMAVHISA-N. The full InChI is InChI=1S/C21H16N4O2S/c26-18-10-9-17(19(27)12-18)13-22-25-20(23-24-21(25)28)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-13,26-27H,(H,24,28)/b22-13+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 388.45 g/mol, XLogP of 4.57, 4 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-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162665766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).