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

C17H14Cl2N4OS — CID 6880511

IUPAC4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H14Cl2N4OS/c1-2-24-14-5-3-4-11(8-14)16-21-22-17(25)23(16)20-10-12-6-7-13(18)9-15(12)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+
InChIKeyIUPWPYFSANLDRL-KEBDBYFISA-N
MW393.30 g/mol
LogP5.20
Rot. Bonds5

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

4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6880511) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6880511
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H14Cl2N4OS/c1-2-24-14-5-3-4-11(8-14)16-21-22-17(25)23(16)20-10-12-6-7-13(18)9-15(12)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+
InChIKeyIUPWPYFSANLDRL-KEBDBYFISA-N
XLogP5.20
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.20
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

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878714
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(3-ethoxyphenyl)-4-(1H-indol-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 3852870
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6880511) is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IUPWPYFSANLDRL-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-2-24-14-5-3-4-11(8-14)16-21-22-17(25)23(16)20-10-12-6-7-13(18)9-15(12)19/h3-10H,2H2,1H3,(H,22,25)/b20-10+.
What are the key properties of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 393.30 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6880511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).