4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C17H14FN5O4S — CID 8860138

IUPAC4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14FN5O4S/c1-26-14-7-11(13(23(24)25)8-15(14)27-2)9-19-22-16(20-21-17(22)28)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,21,28)/b19-9-
InChIKeyNNLKLGMXEBOLJA-OCKHKDLRSA-N
MW403.40 g/mol
LogP3.55
Rot. Bonds6

About 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 8860138) has the molecular formula C17H14FN5O4S and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID8860138
Molecular FormulaC17H14FN5O4S
Molecular Weight403.40 g/mol
Exact Mass403.08
IUPAC Name4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H14FN5O4S/c1-26-14-7-11(13(23(24)25)8-15(14)27-2)9-19-22-16(20-21-17(22)28)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,21,28)/b19-9-
InChIKeyNNLKLGMXEBOLJA-OCKHKDLRSA-N
XLogP3.55
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 8860138) is 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3ccc(F)cc3)n[nH]c2=S)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NNLKLGMXEBOLJA-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H14FN5O4S/c1-26-14-7-11(13(23(24)25)8-15(14)27-2)9-19-22-16(20-21-17(22)28)10-3-5-12(18)6-4-10/h3-9H,1-2H3,(H,21,28)/b19-9-.
What are the key properties of 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 403.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8860138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).