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

C17H14Cl2N4O2S — CID 6866625

IUPAC4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2N4O2S/c1-24-14-6-4-10(7-15(14)25-2)16-21-22-17(26)23(16)20-9-11-3-5-12(18)8-13(11)19/h3-9H,1-2H3,(H,22,26)/b20-9+
InChIKeyCNYKMPRIGTWZHV-AWQFTUOYSA-N
MW409.30 g/mol
LogP4.81
Rot. Bonds5

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

4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6866625) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6866625
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2N4O2S/c1-24-14-6-4-10(7-15(14)25-2)16-21-22-17(26)23(16)20-9-11-3-5-12(18)8-13(11)19/h3-9H,1-2H3,(H,22,26)/b20-9+
InChIKeyCNYKMPRIGTWZHV-AWQFTUOYSA-N
XLogP4.81
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729334
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
[4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 5350884
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6866625) is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)cc1OC.
What is the InChIKey of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CNYKMPRIGTWZHV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-24-14-6-4-10(7-15(14)25-2)16-21-22-17(26)23(16)20-9-11-3-5-12(18)8-13(11)19/h3-9H,1-2H3,(H,22,26)/b20-9+.
What are the key properties of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.30 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6866625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).