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

C22H16Cl2N4OS — CID 162655067

IUPAC3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H16Cl2N4OS/c23-18-10-17(11-19(24)12-18)21-26-27-22(30)28(21)25-13-15-6-8-20(9-7-15)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H,27,30)/b25-13+
InChIKeyFFWSDBXPKOGXRC-DHRITJCHSA-N
MW455.37 g/mol
LogP6.38
Rot. Bonds6

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

3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 162655067) has the molecular formula C22H16Cl2N4OS and a molecular weight of 455.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID162655067
Molecular FormulaC22H16Cl2N4OS
Molecular Weight455.37 g/mol
Exact Mass454.04
IUPAC Name3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H16Cl2N4OS/c23-18-10-17(11-19(24)12-18)21-26-27-22(30)28(21)25-13-15-6-8-20(9-7-15)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H,27,30)/b25-13+
InChIKeyFFWSDBXPKOGXRC-DHRITJCHSA-N
XLogP6.38
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 56.38
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 162655067) is 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(Cl)cc(Cl)c2)n1/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FFWSDBXPKOGXRC-DHRITJCHSA-N. The full InChI is InChI=1S/C22H16Cl2N4OS/c23-18-10-17(11-19(24)12-18)21-26-27-22(30)28(21)25-13-15-6-8-20(9-7-15)29-14-16-4-2-1-3-5-16/h1-13H,14H2,(H,27,30)/b25-13+.
What are the key properties of 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 455.37 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162655067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).