4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one

C10H9FN4O — CID 177255973

IUPAC4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1cccc(F)c1
InChIInChI=1S/C10H9FN4O/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6+
InChIKeyJZFIPKDKGKLHQO-WUXMJOGZSA-N
MW220.21 g/mol
LogP0.90
Rot. Bonds2

About 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one

4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 177255973) has the molecular formula C10H9FN4O and a molecular weight of 220.21 g/mol. Its IUPAC name is 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID177255973
Molecular FormulaC10H9FN4O
Molecular Weight220.21 g/mol
Exact Mass220.08
IUPAC Name4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1/N=C/c1cccc(F)c1
InChIInChI=1S/C10H9FN4O/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6+
InChIKeyJZFIPKDKGKLHQO-WUXMJOGZSA-N
XLogP0.90
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (CID 177255973) is 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1/N=C/c1cccc(F)c1.
What is the InChIKey of 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JZFIPKDKGKLHQO-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H9FN4O/c1-7-13-14-10(16)15(7)12-6-8-3-2-4-9(11)5-8/h2-6H,1H3,(H,14,16)/b12-6+.
What are the key properties of 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 220.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-fluorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 177255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).