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

C20H22N4O2S — CID 6878582

IUPAC3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccc(OCC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-13-26-18-9-5-15(6-10-18)14-21-24-19(22-23-20(24)27)16-7-11-17(12-8-16)25-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)/b21-14+
InChIKeyJPMWZVXADDEQFU-KGENOOAVSA-N
MW382.49 g/mol
LogP4.68
Rot. Bonds8

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

3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6878582) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6878582
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccc(OCC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-13-26-18-9-5-15(6-10-18)14-21-24-19(22-23-20(24)27)16-7-11-17(12-8-16)25-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)/b21-14+
InChIKeyJPMWZVXADDEQFU-KGENOOAVSA-N
XLogP4.68
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.68
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-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
3-(4-chlorophenyl)-4-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860239
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6407516
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6891863
3-(4-ethoxyphenyl)-4-(pyridin-3-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950819
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-phenyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520308
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 951169
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
3-[(2,6-dimethylphenoxy)methyl]-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872428

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6878582) is 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N/n2c(-c3ccc(OCC)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JPMWZVXADDEQFU-KGENOOAVSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-13-26-18-9-5-15(6-10-18)14-21-24-19(22-23-20(24)27)16-7-11-17(12-8-16)25-4-2/h5-12,14H,3-4,13H2,1-2H3,(H,23,27)/b21-14+.
What are the key properties of 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 382.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).