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

C17H16N4OS — CID 950966

IUPAC3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)cc1
InChIInChI=1S/C17H16N4OS/c1-12-7-9-13(10-8-12)11-18-21-16(19-20-17(21)23)14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,20,23)
InChIKeyTZEVOYZRGQIVGA-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.81
Rot. Bonds4

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

3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 950966) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID950966
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)cc1
InChIInChI=1S/C17H16N4OS/c1-12-7-9-13(10-8-12)11-18-21-16(19-20-17(21)23)14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,20,23)
InChIKeyTZEVOYZRGQIVGA-UHFFFAOYSA-N
XLogP3.81
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879778
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
3-(2-methoxyphenyl)-4-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425219
3-(2-methoxyphenyl)-4-[(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951047
3-(2-methoxyphenyl)-4-[(E)-(5-methylfuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859357
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 950966) is 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is TZEVOYZRGQIVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-7-9-13(10-8-12)11-18-21-16(19-20-17(21)23)14-5-3-4-6-15(14)22-2/h3-11H,1-2H3,(H,20,23).
What are the key properties of 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 324.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).