1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C15H20F2N6 — CID 111324208

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N6/c1-9(11-5-6-12(16)13(17)7-11)20-15(18-3)19-8-14-22-21-10(2)23(14)4/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyCSJRGUSZJHVXQR-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.83
Rot. Bonds4

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111324208) has the molecular formula C15H20F2N6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111324208
Molecular FormulaC15H20F2N6
Molecular Weight322.36 g/mol
Exact Mass322.17
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nnc(C)n1C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N6/c1-9(11-5-6-12(16)13(17)7-11)20-15(18-3)19-8-14-22-21-10(2)23(14)4/h5-7,9H,8H2,1-4H3,(H2,18,19,20)
InChIKeyCSJRGUSZJHVXQR-UHFFFAOYSA-N
XLogP1.83
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-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

Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111902671
1-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516004
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541643
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324307
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
1-[2-(4-chlorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111196354
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889833
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298505
1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 54965620
(1R)-1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 81352643

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111324208) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is C/N=C(\NCc1nnc(C)n1C)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is CSJRGUSZJHVXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6/c1-9(11-5-6-12(16)13(17)7-11)20-15(18-3)19-8-14-22-21-10(2)23(14)4/h5-7,9H,8H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 322.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111324208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).