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

C17H14Cl2N4O2S — CID 1418635

IUPAC3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(C=Nn2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1O
InChIInChI=1S/C17H14Cl2N4O2S/c1-2-25-14-5-3-4-10(15(14)24)9-20-23-16(21-22-17(23)26)12-7-6-11(18)8-13(12)19/h3-9,24H,2H2,1H3,(H,22,26)
InChIKeyPQAZNRSMYADMNW-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.90
Rot. Bonds5

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

3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 1418635) has the molecular formula C17H14Cl2N4O2S and a molecular weight of 409.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID1418635
Molecular FormulaC17H14Cl2N4O2S
Molecular Weight409.30 g/mol
Exact Mass408.02
IUPAC Name3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(C=Nn2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1O
InChIInChI=1S/C17H14Cl2N4O2S/c1-2-25-14-5-3-4-10(15(14)24)9-20-23-16(21-22-17(23)26)12-7-6-11(18)8-13(12)19/h3-9,24H,2H2,1H3,(H,22,26)
InChIKeyPQAZNRSMYADMNW-UHFFFAOYSA-N
XLogP4.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 1418635) is 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(C=Nn2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c1O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PQAZNRSMYADMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S/c1-2-25-14-5-3-4-10(15(14)24)9-20-23-16(21-22-17(23)26)12-7-6-11(18)8-13(12)19/h3-9,24H,2H2,1H3,(H,22,26).
What are the key properties of 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 409.30 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).