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

C14H20N6 — CID 111243881

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1nncn1C
InChIInChI=1S/C14H20N6/c1-11-4-6-12(7-5-11)8-16-14(15-2)17-9-13-19-18-10-20(13)3/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyUMHMFRVWDARMMO-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.99
Rot. Bonds4

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

2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111243881) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111243881
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(C)cc1)NCc1nncn1C
InChIInChI=1S/C14H20N6/c1-11-4-6-12(7-5-11)8-16-14(15-2)17-9-13-19-18-10-20(13)3/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyUMHMFRVWDARMMO-UHFFFAOYSA-N
XLogP0.99
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.99
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-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111854488
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111591162
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111244220
1-(2,2-diphenylethyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84584139
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 119129786
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111924120
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
2-methyl-1-(7-methyloctyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111204659
2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557376
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109470890

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111243881) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(C)cc1)NCc1nncn1C.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is UMHMFRVWDARMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-11-4-6-12(7-5-11)8-16-14(15-2)17-9-13-19-18-10-20(13)3/h4-7,10H,8-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 272.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111243881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).