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

C21H24N4O2S — CID 110520304

IUPAC4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C21H24N4O2S/c1-3-5-13-27-18-12-11-16(14-19(18)26-4-2)15-22-25-20(23-24-21(25)28)17-9-7-6-8-10-17/h6-12,14-15H,3-5,13H2,1-2H3,(H,24,28)/b22-15-
InChIKeyBPFLQYREXAURMB-JCMHNJIXSA-N
MW396.52 g/mol
LogP5.07
Rot. Bonds9

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

4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 110520304) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID110520304
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C21H24N4O2S/c1-3-5-13-27-18-12-11-16(14-19(18)26-4-2)15-22-25-20(23-24-21(25)28)17-9-7-6-8-10-17/h6-12,14-15H,3-5,13H2,1-2H3,(H,24,28)/b22-15-
InChIKeyBPFLQYREXAURMB-JCMHNJIXSA-N
XLogP5.07
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412
4-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6861216
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520280
4-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520282
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
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-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
4-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126060405
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 9408888
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520327

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 110520304) is 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCCCOc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BPFLQYREXAURMB-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-3-5-13-27-18-12-11-16(14-19(18)26-4-2)15-22-25-20(23-24-21(25)28)17-9-7-6-8-10-17/h6-12,14-15H,3-5,13H2,1-2H3,(H,24,28)/b22-15-.
What are the key properties of 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 396.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).