N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide

C17H15FN6O — CID 56659192

IUPACN-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN6O/c1-12-16(17(25)21-19-11-13-5-3-2-4-6-13)20-23-24(12)22-15-9-7-14(18)8-10-15/h2-11,22H,1H3,(H,21,25)/b19-11+
InChIKeyWZMKETCHSGIHIN-YBFXNURJSA-N
MW338.35 g/mol
LogP2.36
Rot. Bonds5

About N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide

N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide (PubChem CID 56659192) has the molecular formula C17H15FN6O and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
PubChem CID56659192
Molecular FormulaC17H15FN6O
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC NameN-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccc(F)cc1
InChIInChI=1S/C17H15FN6O/c1-12-16(17(25)21-19-11-13-5-3-2-4-6-13)20-23-24(12)22-15-9-7-14(18)8-10-15/h2-11,22H,1H3,(H,21,25)/b19-11+
InChIKeyWZMKETCHSGIHIN-YBFXNURJSA-N
XLogP2.36
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide (CID 56659192) is N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The InChIKey is WZMKETCHSGIHIN-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15FN6O/c1-12-16(17(25)21-19-11-13-5-3-2-4-6-13)20-23-24(12)22-15-9-7-14(18)8-10-15/h2-11,22H,1H3,(H,21,25)/b19-11+.
What are the key properties of N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide has a molecular weight of 338.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56659192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).