2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide

C15H19N5O4S — CID 8864456

IUPAC2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCCc1n[nH]c(=S)n1/N=C\c1cc(OC)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C15H19N5O4S/c1-4-13-18-19-15(25)20(13)17-7-9-5-10(22-2)14(11(6-9)23-3)24-8-12(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,25)/b17-7-
InChIKeyZZARKXOENAEXEW-IDUWFGFVSA-N
MW365.42 g/mol
LogP1.27
Rot. Bonds8

About 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide

2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide (PubChem CID 8864456) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide
PubChem CID8864456
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide
SMILESCCc1n[nH]c(=S)n1/N=C\c1cc(OC)c(OCC(N)=O)c(OC)c1
InChIInChI=1S/C15H19N5O4S/c1-4-13-18-19-15(25)20(13)17-7-9-5-10(22-2)14(11(6-9)23-3)24-8-12(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,25)/b17-7-
InChIKeyZZARKXOENAEXEW-IDUWFGFVSA-N
XLogP1.27
TPSA116.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
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

3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
3-butyl-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538552
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110341617
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
3-ethyl-4-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316401
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide (CID 8864456) is 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide is CCc1n[nH]c(=S)n1/N=C\c1cc(OC)c(OCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide?
The InChIKey is ZZARKXOENAEXEW-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-4-13-18-19-15(25)20(13)17-7-9-5-10(22-2)14(11(6-9)23-3)24-8-12(16)21/h5-7H,4,8H2,1-3H3,(H2,16,21)(H,19,25)/b17-7-.
What are the key properties of 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide?
2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide has a molecular weight of 365.42 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetamide is sourced from PubChem (CID 8864456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).