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

C9H6Cl2N4O2S — CID 136873774

IUPAC4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Cl)cc(/C=N\n2cn[nH]c2=S)c(O)c1Cl
InChIInChI=1S/C9H6Cl2N4O2S/c10-5-1-4(7(16)6(11)8(5)17)2-13-15-3-12-14-9(15)18/h1-3,16-17H,(H,14,18)/b13-2-
InChIKeyDGDGTAMAQNZOHQ-SILLCRNTSA-N
MW305.15 g/mol
LogP2.54
Rot. Bonds2

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

4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136873774) has the molecular formula C9H6Cl2N4O2S and a molecular weight of 305.15 g/mol. Its IUPAC name is 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136873774
Molecular FormulaC9H6Cl2N4O2S
Molecular Weight305.15 g/mol
Exact Mass303.96
IUPAC Name4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Cl)cc(/C=N\n2cn[nH]c2=S)c(O)c1Cl
InChIInChI=1S/C9H6Cl2N4O2S/c10-5-1-4(7(16)6(11)8(5)17)2-13-15-3-12-14-9(15)18/h1-3,16-17H,(H,14,18)/b13-2-
InChIKeyDGDGTAMAQNZOHQ-SILLCRNTSA-N
XLogP2.54
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 52.54
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

4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873795
4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858517
3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873940
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7728552
4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7672822
4-[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339532
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-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136920925
4-[(Z)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135915614
4-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580815
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 24883619
4-[(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775531

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136873774) is 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(Cl)cc(/C=N\n2cn[nH]c2=S)c(O)c1Cl.
What is the InChIKey of 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DGDGTAMAQNZOHQ-SILLCRNTSA-N. The full InChI is InChI=1S/C9H6Cl2N4O2S/c10-5-1-4(7(16)6(11)8(5)17)2-13-15-3-12-14-9(15)18/h1-3,16-17H,(H,14,18)/b13-2-.
What are the key properties of 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 305.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).