4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C26H26N4O2S — CID 110519938

IUPAC4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C26H26N4O2S/c1-2-31-24-17-22(13-15-23(24)32-19-21-11-7-4-8-12-21)18-27-30-25(28-29-26(30)33)16-14-20-9-5-3-6-10-20/h3-13,15,17-18H,2,14,16,19H2,1H3,(H,29,33)/b27-18-
InChIKeyWVJFEPYPSRJDPN-IMRQLAEWSA-N
MW458.59 g/mol
LogP5.59
Rot. Bonds10

About 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110519938) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110519938
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1
InChIInChI=1S/C26H26N4O2S/c1-2-31-24-17-22(13-15-23(24)32-19-21-11-7-4-8-12-21)18-27-30-25(28-29-26(30)33)16-14-20-9-5-3-6-10-20/h3-13,15,17-18H,2,14,16,19H2,1H3,(H,29,33)/b27-18-
InChIKeyWVJFEPYPSRJDPN-IMRQLAEWSA-N
XLogP5.59
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.59
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-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 112538495
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110338989
3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110338990
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208
4-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126065855
4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126064780
4-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126060405

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 110519938) is 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WVJFEPYPSRJDPN-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-31-24-17-22(13-15-23(24)32-19-21-11-7-4-8-12-21)18-27-30-25(28-29-26(30)33)16-14-20-9-5-3-6-10-20/h3-13,15,17-18H,2,14,16,19H2,1H3,(H,29,33)/b27-18-.
What are the key properties of 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 458.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).