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

C14H18F2N6 — CID 111902671

IUPAC1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCc1nnc(C)n1C
InChIInChI=1S/C14H18F2N6/c1-9-20-21-13(22(9)3)8-19-14(17-2)18-7-10-6-11(15)4-5-12(10)16/h4-6H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyCISWSPNJLNUQLT-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.27
Rot. Bonds4

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

1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111902671) has the molecular formula C14H18F2N6 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111902671
Molecular FormulaC14H18F2N6
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1F)NCc1nnc(C)n1C
InChIInChI=1S/C14H18F2N6/c1-9-20-21-13(22(9)3)8-19-14(17-2)18-7-10-6-11(15)4-5-12(10)16/h4-6H,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyCISWSPNJLNUQLT-UHFFFAOYSA-N
XLogP1.27
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.27
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'}

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Related Compounds

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889833
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877148
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111865786
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111324208
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624921
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[2-(4-chlorophenyl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111196354
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881308

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111902671) is 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1F)NCc1nnc(C)n1C.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is CISWSPNJLNUQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6/c1-9-20-21-13(22(9)3)8-19-14(17-2)18-7-10-6-11(15)4-5-12(10)16/h4-6H,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 308.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111902671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).