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

C15H12N4OS — CID 135927788

IUPAC4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS/c20-13-8-6-12(7-9-13)14-17-18-15(21)19(14)16-10-11-4-2-1-3-5-11/h1-10,20H,(H,18,21)/b16-10+
InChIKeyZQINPBREVVMRKX-MHWRWJLKSA-N
MW296.36 g/mol
LogP3.20
Rot. Bonds3

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

4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135927788) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135927788
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1
InChIInChI=1S/C15H12N4OS/c20-13-8-6-12(7-9-13)14-17-18-15(21)19(14)16-10-11-4-2-1-3-5-11/h1-10,20H,(H,18,21)/b16-10+
InChIKeyZQINPBREVVMRKX-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': '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
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
4-[[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135519977
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
2,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135444051
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-5-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135650903
(3S)-5-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136036599
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]-1H-1,2,4-triazole-5-thione
CID 137637145
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135927788) is 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZQINPBREVVMRKX-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H12N4OS/c20-13-8-6-12(7-9-13)14-17-18-15(21)19(14)16-10-11-4-2-1-3-5-11/h1-10,20H,(H,18,21)/b16-10+.
What are the key properties of 4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-3-(4-hydroxyphenyl)-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)-benzylideneamino]-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135927788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).