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

C23H21N5OS — CID 9045118

IUPAC4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N5OS/c1-29-21-13-9-17(10-14-21)15-22-26-27-23(30)28(22)24-16-18-7-11-20(12-8-18)25-19-5-3-2-4-6-19/h2-14,16,25H,15H2,1H3,(H,27,30)/b24-16-
InChIKeyVISYCXMKROBEME-JLPGSUDCSA-N
MW415.52 g/mol
LogP5.17
Rot. Bonds7

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

4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9045118) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9045118
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21N5OS/c1-29-21-13-9-17(10-14-21)15-22-26-27-23(30)28(22)24-16-18-7-11-20(12-8-18)25-19-5-3-2-4-6-19/h2-14,16,25H,15H2,1H3,(H,27,30)/b24-16-
InChIKeyVISYCXMKROBEME-JLPGSUDCSA-N
XLogP5.17
TPSA67.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243661
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8981334
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
[4-[(Z)-(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] benzoate
CID 110520206

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 9045118) is 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2/N=C\c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VISYCXMKROBEME-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-29-21-13-9-17(10-14-21)15-22-26-27-23(30)28(22)24-16-18-7-11-20(12-8-18)25-19-5-3-2-4-6-19/h2-14,16,25H,15H2,1H3,(H,27,30)/b24-16-.
What are the key properties of 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 415.52 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9045118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).