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

C16H14N4O2S — CID 135650903

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C16H14N4O2S/c1-10-4-2-3-5-13(10)15-18-19-16(23)20(15)17-9-11-6-7-12(21)8-14(11)22/h2-9,21-22H,1H3,(H,19,23)/b17-9+
InChIKeyYMNINRDDCPNAGD-RQZCQDPDSA-N
MW326.38 g/mol
LogP3.21
Rot. Bonds3

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

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135650903) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135650903
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C16H14N4O2S/c1-10-4-2-3-5-13(10)15-18-19-16(23)20(15)17-9-11-6-7-12(21)8-14(11)22/h2-9,21-22H,1H3,(H,19,23)/b17-9+
InChIKeyYMNINRDDCPNAGD-RQZCQDPDSA-N
XLogP3.21
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135630284
4-(((3-(3-CL-PH)-5-Mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135704706
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
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
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
4-(((3-Mercapto-5-(2-methoxyphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603314
4-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-1,3-benzenediol
CID 135470797
4-(((3-Mercapto-5-(2-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135495525
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557577
5-(4-chlorophenyl)-4-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135630338

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135650903) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YMNINRDDCPNAGD-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-10-4-2-3-5-13(10)15-18-19-16(23)20(15)17-9-11-6-7-12(21)8-14(11)22/h2-9,21-22H,1H3,(H,19,23)/b17-9+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 326.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).