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

C15H12N4OS — CID 135470822

IUPAC4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H12N4OS/c20-13-9-5-4-8-12(13)10-16-19-14(17-18-15(19)21)11-6-2-1-3-7-11/h1-10,20H,(H,18,21)/b16-10+
InChIKeyUUJUTEUHFBPDJR-MHWRWJLKSA-N
MW296.36 g/mol
LogP3.20
Rot. Bonds3

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

4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135470822) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135470822
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H12N4OS/c20-13-9-5-4-8-12(13)10-16-19-14(17-18-15(19)21)11-6-2-1-3-7-11/h1-10,20H,(H,18,21)/b16-10+
InChIKeyUUJUTEUHFBPDJR-MHWRWJLKSA-N
XLogP3.20
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
4-(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 135704458
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N'-(2-hydroxybenzylidene)-N-methylbenzenecarbothiohydrazide
CID 135446725
4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135630284
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
Bissalicylidene thiocarbohydrazide
CID 3446799
Salicylaldehyde Thiobenzoyl Hydrazone
CID 135442199
4-(((3-(3-CL-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135704706

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135470822) is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UUJUTEUHFBPDJR-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-13-9-5-4-8-12(13)10-16-19-14(17-18-15(19)21)11-6-2-1-3-7-11/h1-10,20H,(H,18,21)/b16-10+.
What are the key properties of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135470822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).