1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide

C17H14FN5O2 — CID 1499744

IUPAC1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1n[nH]n(N=Cc2ccccc2)c1=O
InChIInChI=1S/C17H14FN5O2/c18-14-8-6-13(7-9-14)10-19-16(24)15-17(25)23(22-21-15)20-11-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24)
InChIKeyVBENIQAOOVDXKC-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.52
Rot. Bonds5

About 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide

1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide (PubChem CID 1499744) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide
PubChem CID1499744
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1n[nH]n(N=Cc2ccccc2)c1=O
InChIInChI=1S/C17H14FN5O2/c18-14-8-6-13(7-9-14)10-19-16(24)15-17(25)23(22-21-15)20-11-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24)
InChIKeyVBENIQAOOVDXKC-UHFFFAOYSA-N
XLogP1.52
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide?
The IUPAC name of 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide (CID 1499744) is 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide.
What is the SMILES notation for 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide?
The canonical SMILES for 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide is O=C(NCc1ccc(F)cc1)c1n[nH]n(N=Cc2ccccc2)c1=O.
What is the InChIKey of 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide?
The InChIKey is VBENIQAOOVDXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c18-14-8-6-13(7-9-14)10-19-16(24)15-17(25)23(22-21-15)20-11-12-4-2-1-3-5-12/h1-9,11,22H,10H2,(H,19,24).
What are the key properties of 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide?
1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide has a molecular weight of 339.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-N-[(4-fluorophenyl)methyl]-5-oxo-2H-triazole-4-carboxamide is sourced from PubChem (CID 1499744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).