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

C17H14FN5O4S — CID 136874050

IUPAC3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C17H14FN5O4S/c1-27-14-8-13(23(25)26)7-11(16(14)24)9-19-22-15(20-21-17(22)28)6-10-2-4-12(18)5-3-10/h2-5,7-9,24H,6H2,1H3,(H,21,28)/b19-9-
InChIKeyJWULUAZQLIWDPG-OCKHKDLRSA-N
MW403.40 g/mol
LogP3.18
Rot. Bonds6

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

3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136874050) has the molecular formula C17H14FN5O4S and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136874050
Molecular FormulaC17H14FN5O4S
Molecular Weight403.40 g/mol
Exact Mass403.08
IUPAC Name3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C17H14FN5O4S/c1-27-14-8-13(23(25)26)7-11(16(14)24)9-19-22-15(20-21-17(22)28)6-10-2-4-12(18)5-3-10/h2-5,7-9,24H,6H2,1H3,(H,21,28)/b19-9-
InChIKeyJWULUAZQLIWDPG-OCKHKDLRSA-N
XLogP3.18
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136874050) is 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc([N+](=O)[O-])cc(/C=N\n2c(Cc3ccc(F)cc3)n[nH]c2=S)c1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JWULUAZQLIWDPG-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H14FN5O4S/c1-27-14-8-13(23(25)26)7-11(16(14)24)9-19-22-15(20-21-17(22)28)6-10-2-4-12(18)5-3-10/h2-5,7-9,24H,6H2,1H3,(H,21,28)/b19-9-.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 403.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).