3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H12ClN5O4S — CID 135811463

IUPAC3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N/n2c(COc3ccc(Cl)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H12ClN5O4S/c17-11-2-4-12(5-3-11)26-9-15-19-20-16(27)21(15)18-8-10-1-6-14(23)13(7-10)22(24)25/h1-8,23H,9H2,(H,20,27)/b18-8+
InChIKeyCBXXRVQAPLEKDR-QGMBQPNBSA-N
MW405.82 g/mol
LogP3.67
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135811463) has the molecular formula C16H12ClN5O4S and a molecular weight of 405.82 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135811463
Molecular FormulaC16H12ClN5O4S
Molecular Weight405.82 g/mol
Exact Mass405.03
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N/n2c(COc3ccc(Cl)cc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C16H12ClN5O4S/c17-11-2-4-12(5-3-11)26-9-15-19-20-16(27)21(15)18-8-10-1-6-14(23)13(7-10)22(24)25/h1-8,23H,9H2,(H,20,27)/b18-8+
InChIKeyCBXXRVQAPLEKDR-QGMBQPNBSA-N
XLogP3.67
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776672
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300771
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135811463) is 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N/n2c(COc3ccc(Cl)cc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CBXXRVQAPLEKDR-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12ClN5O4S/c17-11-2-4-12(5-3-11)26-9-15-19-20-16(27)21(15)18-8-10-1-6-14(23)13(7-10)22(24)25/h1-8,23H,9H2,(H,20,27)/b18-8+.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 405.82 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135811463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).