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

C19H20N4O2S — CID 110520131

IUPAC3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cccc1OC
InChIInChI=1S/C19H20N4O2S/c1-3-25-18-15(10-7-11-16(18)24-2)13-20-23-17(21-22-19(23)26)12-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b20-13-
InChIKeyGIZSZCFCGLHDGE-MOSHPQCFSA-N
MW368.46 g/mol
LogP3.82
Rot. Bonds7

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

3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520131) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520131
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cccc1OC
InChIInChI=1S/C19H20N4O2S/c1-3-25-18-15(10-7-11-16(18)24-2)13-20-23-17(21-22-19(23)26)12-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b20-13-
InChIKeyGIZSZCFCGLHDGE-MOSHPQCFSA-N
XLogP3.82
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.82
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

4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9181438
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520064
4-[(Z)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7710646
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520404
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520379
4-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 7992366

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520131) is 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cccc1OC.
What is the InChIKey of 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GIZSZCFCGLHDGE-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-3-25-18-15(10-7-11-16(18)24-2)13-20-23-17(21-22-19(23)26)12-14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3,(H,22,26)/b20-13-.
What are the key properties of 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 368.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).