3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H17N5O5S — CID 136873969

IUPAC3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5S/c1-3-28-14-7-5-4-6-12(14)17-20-21-18(29)22(17)19-10-11-8-13(23(25)26)16(24)15(9-11)27-2/h4-10,24H,3H2,1-2H3,(H,21,29)/b19-10-
InChIKeyQZVLDGOJKKEEBO-GRSHGNNSSA-N
MW415.43 g/mol
LogP3.51
Rot. Bonds7

About 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136873969) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136873969
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O5S/c1-3-28-14-7-5-4-6-12(14)17-20-21-18(29)22(17)19-10-11-8-13(23(25)26)16(24)15(9-11)27-2/h4-10,24H,3H2,1-2H3,(H,21,29)/b19-10-
InChIKeyQZVLDGOJKKEEBO-GRSHGNNSSA-N
XLogP3.51
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
2-[4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 9183680
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612
4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519608
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136873969) is 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-c1n[nH]c(=S)n1/N=C\c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QZVLDGOJKKEEBO-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-3-28-14-7-5-4-6-12(14)17-20-21-18(29)22(17)19-10-11-8-13(23(25)26)16(24)15(9-11)27-2/h4-10,24H,3H2,1-2H3,(H,21,29)/b19-10-.
What are the key properties of 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 415.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).