3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H24N4O3S — CID 110520404

IUPAC3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cccc1OC
InChIInChI=1S/C21H24N4O3S/c1-4-13-28-19-15(9-8-12-18(19)26-3)14-22-25-20(23-24-21(25)29)16-10-6-7-11-17(16)27-5-2/h6-12,14H,4-5,13H2,1-3H3,(H,24,29)/b22-14-
InChIKeyWLRNYIQOMRJQDT-HMAPJEAMSA-N
MW412.52 g/mol
LogP4.69
Rot. Bonds9

About 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520404) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520404
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cccc1OC
InChIInChI=1S/C21H24N4O3S/c1-4-13-28-19-15(9-8-12-18(19)26-3)14-22-25-20(23-24-21(25)29)16-10-6-7-11-17(16)27-5-2/h6-12,14H,4-5,13H2,1-3H3,(H,24,29)/b22-14-
InChIKeyWLRNYIQOMRJQDT-HMAPJEAMSA-N
XLogP4.69
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183562
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873977
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520404) is 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCOc1c(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cccc1OC.
What is the InChIKey of 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WLRNYIQOMRJQDT-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-13-28-19-15(9-8-12-18(19)26-3)14-22-25-20(23-24-21(25)29)16-10-6-7-11-17(16)27-5-2/h6-12,14H,4-5,13H2,1-3H3,(H,24,29)/b22-14-.
What are the key properties of 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 412.52 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).