4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C17H18N4OS2 — CID 110520583

IUPAC4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)Oc1ccc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H18N4OS2/c1-17(2,3)22-13-8-6-12(7-9-13)11-18-21-15(19-20-16(21)23)14-5-4-10-24-14/h4-11H,1-3H3,(H,20,23)/b18-11-
InChIKeyVZVNPDXIEUJUKM-WQRHYEAKSA-N
MW358.49 g/mol
LogP4.73
Rot. Bonds4

About 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110520583) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110520583
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)Oc1ccc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C17H18N4OS2/c1-17(2,3)22-13-8-6-12(7-9-13)11-18-21-15(19-20-16(21)23)14-5-4-10-24-14/h4-11H,1-3H3,(H,20,23)/b18-11-
InChIKeyVZVNPDXIEUJUKM-WQRHYEAKSA-N
XLogP4.73
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.73
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'}

Analyze 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
4-[(2,6-dichlorophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 3818318
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 35653486
4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 19587826
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520585
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520591
4-[(Z)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520588
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520534
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 110520583) is 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)(C)Oc1ccc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VZVNPDXIEUJUKM-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-17(2,3)22-13-8-6-12(7-9-13)11-18-21-15(19-20-16(21)23)14-5-4-10-24-14/h4-11H,1-3H3,(H,20,23)/b18-11-.
What are the key properties of 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 358.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).