4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C19H19N5O4S — CID 9300771

IUPAC4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(COc3cccc(OC)c3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S/c1-3-14-8-7-13(9-17(14)24(25)26)11-20-23-18(21-22-19(23)29)12-28-16-6-4-5-15(10-16)27-2/h4-11H,3,12H2,1-2H3,(H,22,29)/b20-11-
InChIKeyVRIRNGRJUQVWSC-JAIQZWGSSA-N
MW413.46 g/mol
LogP3.88
Rot. Bonds8

About 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 9300771) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID9300771
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(/C=N\n2c(COc3cccc(OC)c3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N5O4S/c1-3-14-8-7-13(9-17(14)24(25)26)11-20-23-18(21-22-19(23)29)12-28-16-6-4-5-15(10-16)27-2/h4-11H,3,12H2,1-2H3,(H,22,29)/b20-11-
InChIKeyVRIRNGRJUQVWSC-JAIQZWGSSA-N
XLogP3.88
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300666
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9300437
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521263
3-[(3-methoxyphenoxy)methyl]-4-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9023520
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135800470
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776672
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756
4-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243650

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 9300771) is 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is CCc1ccc(/C=N\n2c(COc3cccc(OC)c3)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is VRIRNGRJUQVWSC-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-3-14-8-7-13(9-17(14)24(25)26)11-20-23-18(21-22-19(23)29)12-28-16-6-4-5-15(10-16)27-2/h4-11H,3,12H2,1-2H3,(H,22,29)/b20-11-.
What are the key properties of 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.46 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9300771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).