N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine

C10H13FN4 — CID 178189314

IUPACN-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine
SMILESCC1NN/C(=N\Cc2ccccc2F)N1
InChIInChI=1S/C10H13FN4/c1-7-13-10(15-14-7)12-6-8-4-2-3-5-9(8)11/h2-5,7,14H,6H2,1H3,(H2,12,13,15)
InChIKeyVPFZFOFYOWFZDG-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.73
Rot. Bonds2

About N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine

N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine (PubChem CID 178189314) has the molecular formula C10H13FN4 and a molecular weight of 208.24 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine
PubChem CID178189314
Molecular FormulaC10H13FN4
Molecular Weight208.24 g/mol
Exact Mass208.11
IUPAC NameN-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine
SMILESCC1NN/C(=N\Cc2ccccc2F)N1
InChIInChI=1S/C10H13FN4/c1-7-13-10(15-14-7)12-6-8-4-2-3-5-9(8)11/h2-5,7,14H,6H2,1H3,(H2,12,13,15)
InChIKeyVPFZFOFYOWFZDG-UHFFFAOYSA-N
XLogP0.73
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine (CID 178189314) is N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine is CC1NN/C(=N\Cc2ccccc2F)N1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine?
The InChIKey is VPFZFOFYOWFZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4/c1-7-13-10(15-14-7)12-6-8-4-2-3-5-9(8)11/h2-5,7,14H,6H2,1H3,(H2,12,13,15).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine?
N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine has a molecular weight of 208.24 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazolidin-3-imine is sourced from PubChem (CID 178189314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).