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

C16H14N4OS — CID 135536434

IUPAC4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H14N4OS/c1-11-6-5-9-13(14(11)21)10-17-20-15(18-19-16(20)22)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyDZCXLZLJRVUNRA-LICLKQGHSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds3

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

4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135536434) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135536434
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H14N4OS/c1-11-6-5-9-13(14(11)21)10-17-20-15(18-19-16(20)22)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,19,22)/b17-10+
InChIKeyDZCXLZLJRVUNRA-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_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

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
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
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
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
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-Amino-5-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135464140
5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione
CID 135511921

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135536434) is 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DZCXLZLJRVUNRA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-11-6-5-9-13(14(11)21)10-17-20-15(18-19-16(20)22)12-7-3-2-4-8-12/h2-10,21H,1H3,(H,19,22)/b17-10+.
What are the key properties of 4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-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)-(2-hydroxy-3-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135536434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).