1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine

C12H14F2N6O — CID 123224902

IUPAC1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(-c2nncn2C)cc1OC(F)F
InChIInChI=1S/C12H14F2N6O/c1-16-12(15)18-8-4-3-7(5-9(8)21-11(13)14)10-19-17-6-20(10)2/h3-6,11H,1-2H3,(H3,15,16,18)
InChIKeyOQMVYZYQFNLDGC-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.44
Rot. Bonds4

About 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine

1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine (PubChem CID 123224902) has the molecular formula C12H14F2N6O and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine
PubChem CID123224902
Molecular FormulaC12H14F2N6O
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(-c2nncn2C)cc1OC(F)F
InChIInChI=1S/C12H14F2N6O/c1-16-12(15)18-8-4-3-7(5-9(8)21-11(13)14)10-19-17-6-20(10)2/h3-6,11H,1-2H3,(H3,15,16,18)
InChIKeyOQMVYZYQFNLDGC-UHFFFAOYSA-N
XLogP1.44
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine 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 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine (CID 123224902) is 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine is C/N=C(\N)Nc1ccc(-c2nncn2C)cc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine?
The InChIKey is OQMVYZYQFNLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6O/c1-16-12(15)18-8-4-3-7(5-9(8)21-11(13)14)10-19-17-6-20(10)2/h3-6,11H,1-2H3,(H3,15,16,18).
What are the key properties of 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine?
1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine has a molecular weight of 296.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-methylguanidine is sourced from PubChem (CID 123224902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).