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

C16H14N4OS — CID 135495525

IUPAC4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H14N4OS/c1-11-4-2-3-5-14(11)15-18-19-16(22)20(15)17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyKQDIVKHEKNWGPT-LICLKQGHSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds3

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

4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135495525) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135495525
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1
InChIInChI=1S/C16H14N4OS/c1-11-4-2-3-5-14(11)15-18-19-16(22)20(15)17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyKQDIVKHEKNWGPT-LICLKQGHSA-N
XLogP3.50
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
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

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
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-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
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336
3-cyclohexyl-4-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860805
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
4-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135501988
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
4-(4-Benzyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,5-dien-1-one
CID 801877

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135495525) is 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KQDIVKHEKNWGPT-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-4-2-3-5-14(11)15-18-19-16(22)20(15)17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,22)/b17-10+.
What are the key properties of 4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 3.50, 3 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]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135495525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).