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

C9H8N4OS — CID 135490154

IUPAC4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H8N4OS/c14-8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)15/h1-6,14H,(H,12,15)/b11-5+
InChIKeyGYCBGGFOSWMRDZ-VZUCSPMQSA-N
MW220.26 g/mol
LogP1.53
Rot. Bonds2

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

4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135490154) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135490154
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2cn[nH]c2=S)cc1
InChIInChI=1S/C9H8N4OS/c14-8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)15/h1-6,14H,(H,12,15)/b11-5+
InChIKeyGYCBGGFOSWMRDZ-VZUCSPMQSA-N
XLogP1.53
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

Salicylaldehyde Thiosemicarbazone
CID 135423926
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]urea
CID 135458727
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
[[(E)-[5-[(carbamothioylhydrazinylidene)methyl]-3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene]methyl]amino]thiourea
CID 135549494
4-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 135704458
4-Hydroxybenzaldehyde semicarbazone
CID 135400267
1,3,4-Thiadiazole-2(3H)-thione, 5-[[(2-hydroxyphenyl)methylene]amino]-
CID 135688242
(E)-N'-(4-hydroxybenzylidene)morpholine-4-carbothiohydrazide
CID 135519959
Bissalicylidene thiocarbohydrazide
CID 3446799
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135490154) is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GYCBGGFOSWMRDZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H8N4OS/c14-8-3-1-7(2-4-8)5-11-13-6-10-12-9(13)15/h1-6,14H,(H,12,15)/b11-5+.
What are the key properties of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 220.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135490154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).