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

C18H20N4O3S2 — CID 110521066

IUPAC4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(OC)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H20N4O3S2/c1-4-25-17-14(23-2)8-12(9-15(17)24-3)11-19-22-16(20-21-18(22)26)10-13-6-5-7-27-13/h5-9,11H,4,10H2,1-3H3,(H,21,26)/b19-11-
InChIKeyTWVJKMACMRHNOX-ODLFYWEKSA-N
MW404.52 g/mol
LogP3.89
Rot. Bonds8

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

4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521066) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521066
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1c(OC)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OC
InChIInChI=1S/C18H20N4O3S2/c1-4-25-17-14(23-2)8-12(9-15(17)24-3)11-19-22-16(20-21-18(22)26)10-13-6-5-7-27-13/h5-9,11H,4,10H2,1-3H3,(H,21,26)/b19-11-
InChIKeyTWVJKMACMRHNOX-ODLFYWEKSA-N
XLogP3.89
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874068
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521129
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521126
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521139
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 110520534
2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide
CID 8864456
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358875
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 110521066) is 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is CCOc1c(OC)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TWVJKMACMRHNOX-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-4-25-17-14(23-2)8-12(9-15(17)24-3)11-19-22-16(20-21-18(22)26)10-13-6-5-7-27-13/h5-9,11H,4,10H2,1-3H3,(H,21,26)/b19-11-.
What are the key properties of 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 404.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).