4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C18H19N5O4S2 — CID 110520534

IUPAC4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1c(OC)cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O4S2/c1-3-4-7-27-16-13(23(24)25)9-12(10-14(16)26-2)11-19-22-17(20-21-18(22)28)15-6-5-8-29-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,28)/b19-11-
InChIKeyRLTBILUIZMFSHS-ODLFYWEKSA-N
MW433.52 g/mol
LogP4.65
Rot. Bonds9

About 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110520534) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110520534
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCOc1c(OC)cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N5O4S2/c1-3-4-7-27-16-13(23(24)25)9-12(10-14(16)26-2)11-19-22-17(20-21-18(22)28)15-6-5-8-29-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,28)/b19-11-
InChIKeyRLTBILUIZMFSHS-ODLFYWEKSA-N
XLogP4.65
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520152
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521263
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519451
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519979
3-cyclohexyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519450
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
4-[(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2767913
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 110520534) is 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CCCCOc1c(OC)cc(/C=N\n2c(-c3cccs3)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RLTBILUIZMFSHS-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-3-4-7-27-16-13(23(24)25)9-12(10-14(16)26-2)11-19-22-17(20-21-18(22)28)15-6-5-8-29-15/h5-6,8-11H,3-4,7H2,1-2H3,(H,21,28)/b19-11-.
What are the key properties of 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 433.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).