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

C15H10BrN5O3S — CID 135470794

IUPAC4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H10BrN5O3S/c16-12-7-11(21(23)24)6-10(13(12)22)8-17-20-14(18-19-15(20)25)9-4-2-1-3-5-9/h1-8,22H,(H,19,25)/b17-8+
InChIKeyUVQZGPPDBVHAND-CAOOACKPSA-N
MW420.25 g/mol
LogP3.87
Rot. Bonds4

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

4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135470794) has the molecular formula C15H10BrN5O3S and a molecular weight of 420.25 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135470794
Molecular FormulaC15H10BrN5O3S
Molecular Weight420.25 g/mol
Exact Mass418.97
IUPAC Name4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Br)c(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H10BrN5O3S/c16-12-7-11(21(23)24)6-10(13(12)22)8-17-20-14(18-19-15(20)25)9-4-2-1-3-5-9/h1-8,22H,(H,19,25)/b17-8+
InChIKeyUVQZGPPDBVHAND-CAOOACKPSA-N
XLogP3.87
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126059831
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136739210
4-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 3587821
4-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126068667
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6886346
4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557584
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878714
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135470794) is 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(Br)c(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UVQZGPPDBVHAND-CAOOACKPSA-N. The full InChI is InChI=1S/C15H10BrN5O3S/c16-12-7-11(21(23)24)6-10(13(12)22)8-17-20-14(18-19-15(20)25)9-4-2-1-3-5-9/h1-8,22H,(H,19,25)/b17-8+.
What are the key properties of 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 420.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135470794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).