2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

C16H13ClN4OS — CID 135401243

IUPAC2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESOc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C16H13ClN4OS/c17-14-7-3-1-6-13(14)10-20-16(23)21(11-19-20)18-9-12-5-2-4-8-15(12)22/h1-9,11,22H,10H2/b18-9+
InChIKeyRXUKEQRGGLBCHX-GIJQJNRQSA-N
MW344.83 g/mol
LogP3.70
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione

2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (PubChem CID 135401243) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
PubChem CID135401243
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
SMILESOc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S
InChIInChI=1S/C16H13ClN4OS/c17-14-7-3-1-6-13(14)10-20-16(23)21(11-19-20)18-9-12-5-2-4-8-15(12)22/h1-9,11,22H,10H2/b18-9+
InChIKeyRXUKEQRGGLBCHX-GIJQJNRQSA-N
XLogP3.70
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methyl]-4-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900248
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135470822
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 135401241
3-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6859380
3-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6869697
4-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603280
4-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603315
2-Allyl-6-(((3-(2-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135608289
2-(((3-(2-CL-Phenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-4,6-diiodophenol
CID 135616028
2-Allyl-6-(((3-(3-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135616125
2-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630445
4-BR-2-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630471

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione (CID 135401243) is 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
The InChIKey is RXUKEQRGGLBCHX-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-14-7-3-1-6-13(14)10-20-16(23)21(11-19-20)18-9-12-5-2-4-8-15(12)22/h1-9,11,22H,10H2/b18-9+.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione?
2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione has a molecular weight of 344.83 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione is sourced from PubChem (CID 135401243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).