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

C15H11N5O3S — CID 135536564

IUPAC4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H11N5O3S/c21-13-7-6-12(20(22)23)8-11(13)9-16-19-14(17-18-15(19)24)10-4-2-1-3-5-10/h1-9,21H,(H,18,24)/b16-9+
InChIKeyDEGJTLKSRJXTQL-CXUHLZMHSA-N
MW341.35 g/mol
LogP3.10
Rot. Bonds4

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

4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135536564) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135536564
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C15H11N5O3S/c21-13-7-6-12(20(22)23)8-11(13)9-16-19-14(17-18-15(19)24)10-4-2-1-3-5-10/h1-9,21H,(H,18,24)/b16-9+
InChIKeyDEGJTLKSRJXTQL-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': '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

Hydrazinecarbothioamide, 2-[(2-hydroxy-5-nitrophenyl)methylene]-
CID 3111530
4-[2-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 152018663
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
Phenyl-thioacetic acid [1-(2-hydroxy-5-nitro-phenyl)-meth-(E)-ylidene]-hydrazide
CID 136029184
2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
CID 135478437
4-nitro-2-{(E)-[2-(1H-tetrazol-5-yl)hydrazinylidene]methyl}phenol
CID 135460499
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136186677
1-tert-butyl-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 155556528
4-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 162662702
2-Hydroxy-5-nitrobenzaldehyde phenylhydrazone
CID 86261386
4-nitro-2-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}phenol
CID 135403141
1-ethyl-3-[(E)-(2-hydroxy-5-nitro-phenyl)methyleneamino]thiourea
CID 135484931

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135536564) is 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(O)c(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DEGJTLKSRJXTQL-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-13-7-6-12(20(22)23)8-11(13)9-16-19-14(17-18-15(19)24)10-4-2-1-3-5-10/h1-9,21H,(H,18,24)/b16-9+.
What are the key properties of 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-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 4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135536564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).