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

C15H11N5O3S — CID 135927805

IUPAC3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C15H11N5O3S/c21-13-6-4-11(5-7-13)14-17-18-15(24)19(14)16-9-10-2-1-3-12(8-10)20(22)23/h1-9,21H,(H,18,24)/b16-9+
InChIKeyUBYCLNPEPLEWLC-CXUHLZMHSA-N
MW341.35 g/mol
LogP3.10
Rot. Bonds4

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

3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135927805) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135927805
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C15H11N5O3S/c21-13-6-4-11(5-7-13)14-17-18-15(24)19(14)16-9-10-2-1-3-12(8-10)20(22)23/h1-9,21H,(H,18,24)/b16-9+
InChIKeyUBYCLNPEPLEWLC-CXUHLZMHSA-N
XLogP3.10
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-(4-hydroxyphenyl)methylideneamino]-3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]-1H-1,2,4-triazole-5-thione
CID 137637145
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-4-nitro-phenol
CID 135536564
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136186677
4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 162662702
Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-((4-nitrophenyl)methyl)-
CID 135499980
5-(2-Methoxyphenyl)-4-((3-nitrobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880253
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135612469
4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135927788
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-nitrophenyl)thiourea
CID 136045856
3-(4-hydroxyphenyl)-4-[(E)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 137133354
3-Nitrobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-YL]hydrazone
CID 16447989
1,2-bis[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137175139

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135927805) is 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccc(O)cc3)n[nH]c2=S)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UBYCLNPEPLEWLC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-13-6-4-11(5-7-13)14-17-18-15(24)19(14)16-9-10-2-1-3-12(8-10)20(22)23/h1-9,21H,(H,18,24)/b16-9+.
What are the key properties of 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135927805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).