3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H12Cl2N4O2S — CID 136873940

IUPAC3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Cl)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1Cl
InChIInChI=1S/C16H12Cl2N4O2S/c17-11-7-10(14(23)13(18)15(11)24)8-19-22-12(20-21-16(22)25)6-9-4-2-1-3-5-9/h1-5,7-8,23-24H,6H2,(H,21,25)/b19-8-
InChIKeyFKZKHNNEBVWLRM-UWVJOHFNSA-N
MW395.27 g/mol
LogP4.13
Rot. Bonds4

About 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136873940) has the molecular formula C16H12Cl2N4O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136873940
Molecular FormulaC16H12Cl2N4O2S
Molecular Weight395.27 g/mol
Exact Mass394.01
IUPAC Name3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Cl)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1Cl
InChIInChI=1S/C16H12Cl2N4O2S/c17-11-7-10(14(23)13(18)15(11)24)8-19-22-12(20-21-16(22)25)6-9-4-2-1-3-5-9/h1-5,7-8,23-24H,6H2,(H,21,25)/b19-8-
InChIKeyFKZKHNNEBVWLRM-UWVJOHFNSA-N
XLogP4.13
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.13
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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Related Compounds

3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873795
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-benzyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520264
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
3-[4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786833
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 162660507
4-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521030

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136873940) is 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(Cl)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c(O)c1Cl.
What is the InChIKey of 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FKZKHNNEBVWLRM-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H12Cl2N4O2S/c17-11-7-10(14(23)13(18)15(11)24)8-19-22-12(20-21-16(22)25)6-9-4-2-1-3-5-9/h1-5,7-8,23-24H,6H2,(H,21,25)/b19-8-.
What are the key properties of 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 395.27 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).