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

C15H11ClN4OS — CID 135630445

IUPAC3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H11ClN4OS/c16-12-7-3-2-6-11(12)14-18-19-15(22)20(14)17-9-10-5-1-4-8-13(10)21/h1-9,21H,(H,19,22)/b17-9+
InChIKeyLBJXTNKRBYEIPB-RQZCQDPDSA-N
MW330.80 g/mol
LogP3.85
Rot. Bonds3

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

3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135630445) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135630445
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H11ClN4OS/c16-12-7-3-2-6-11(12)14-18-19-15(22)20(14)17-9-10-5-1-4-8-13(10)21/h1-9,21H,(H,19,22)/b17-9+
InChIKeyLBJXTNKRBYEIPB-RQZCQDPDSA-N
XLogP3.85
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.85
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

3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1400086
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1398369
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 6878788
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135630445) is 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccccc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LBJXTNKRBYEIPB-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c16-12-7-3-2-6-11(12)14-18-19-15(22)20(14)17-9-10-5-1-4-8-13(10)21/h1-9,21H,(H,19,22)/b17-9+.
What are the key properties of 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.80 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).