1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C14H19FN6 — CID 111854488

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCc1nncn1C
InChIInChI=1S/C14H19FN6/c1-10-6-11(4-5-12(10)15)7-17-14(16-2)18-8-13-20-19-9-21(13)3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyOAFCCUBTINWTSE-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.13
Rot. Bonds4

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111854488) has the molecular formula C14H19FN6 and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111854488
Molecular FormulaC14H19FN6
Molecular Weight290.35 g/mol
Exact Mass290.17
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCc1nncn1C
InChIInChI=1S/C14H19FN6/c1-10-6-11(4-5-12(10)15)7-17-14(16-2)18-8-13-20-19-9-21(13)3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18)
InChIKeyOAFCCUBTINWTSE-UHFFFAOYSA-N
XLogP1.13
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.13
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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111853495
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002673
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111854488) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(F)c(C)c1)NCc1nncn1C.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is OAFCCUBTINWTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6/c1-10-6-11(4-5-12(10)15)7-17-14(16-2)18-8-13-20-19-9-21(13)3/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 290.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111854488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).