4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

C14H13FN8O — CID 691869

IUPAC4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=Cc1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C14H13FN8O/c1-8(18-17-7-10-5-3-4-6-11(10)15)12-9(2)23(22-19-12)14-13(16)20-24-21-14/h3-7H,1-2H3,(H2,16,20)
InChIKeyCKZDGUMGSDYQEN-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.52
Rot. Bonds4

About 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 691869) has the molecular formula C14H13FN8O and a molecular weight of 328.31 g/mol. Its IUPAC name is 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID691869
Molecular FormulaC14H13FN8O
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Name4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=Cc1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C14H13FN8O/c1-8(18-17-7-10-5-3-4-6-11(10)15)12-9(2)23(22-19-12)14-13(16)20-24-21-14/h3-7H,1-2H3,(H2,16,20)
InChIKeyCKZDGUMGSDYQEN-UHFFFAOYSA-N
XLogP1.52
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 691869) is 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is CC(=NN=Cc1ccccc1F)c1nnn(-c2nonc2N)c1C.
What is the InChIKey of 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is CKZDGUMGSDYQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN8O/c1-8(18-17-7-10-5-3-4-6-11(10)15)12-9(2)23(22-19-12)14-13(16)20-24-21-14/h3-7H,1-2H3,(H2,16,20).
What are the key properties of 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 328.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[(2-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 691869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).