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

C20H22N4O3S — CID 110520103

IUPAC3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-4-27-19-16(25-2)10-15(11-17(19)26-3)13-21-24-18(22-23-20(24)28)12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,23,28)/b21-13-
InChIKeyHMCVQYWIAHXAII-BKUYFWCQSA-N
MW398.49 g/mol
LogP3.83
Rot. Bonds8

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

3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520103) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520103
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-4-27-19-16(25-2)10-15(11-17(19)26-3)13-21-24-18(22-23-20(24)28)12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,23,28)/b21-13-
InChIKeyHMCVQYWIAHXAII-BKUYFWCQSA-N
XLogP3.83
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520152
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519944
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519286
3-benzyl-4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520215
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520960

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520103) is 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1c(OC)cc(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HMCVQYWIAHXAII-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-27-19-16(25-2)10-15(11-17(19)26-3)13-21-24-18(22-23-20(24)28)12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,23,28)/b21-13-.
What are the key properties of 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).