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

C23H28N4O3S — CID 110520412

IUPAC4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C23H28N4O3S/c1-4-7-14-30-20-13-12-17(15-21(20)29-6-3)16-24-27-22(25-26-23(27)31)18-10-8-9-11-19(18)28-5-2/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,31)/b24-16-
InChIKeyPZGQTMSFUOFILC-JLPGSUDCSA-N
MW440.57 g/mol
LogP5.47
Rot. Bonds11

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

4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520412) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID110520412
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C23H28N4O3S/c1-4-7-14-30-20-13-12-17(15-21(20)29-6-3)16-24-27-22(25-26-23(27)31)18-10-8-9-11-19(18)28-5-2/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,31)/b24-16-
InChIKeyPZGQTMSFUOFILC-JLPGSUDCSA-N
XLogP5.47
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 9183680
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461718
4-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 110520412) is 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCCCOc1ccc(/C=N\n2c(-c3ccccc3OCC)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PZGQTMSFUOFILC-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-7-14-30-20-13-12-17(15-21(20)29-6-3)16-24-27-22(25-26-23(27)31)18-10-8-9-11-19(18)28-5-2/h8-13,15-16H,4-7,14H2,1-3H3,(H,26,31)/b24-16-.
What are the key properties of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 440.57 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).