1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C17H26N6 — CID 111160362

IUPAC1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H26N6/c1-4-5-9-22(3)17(18-2)20-11-15-7-6-8-16(10-15)12-23-14-19-13-21-23/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3,(H,18,20)
InChIKeyDONJHQVVKZVXQZ-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.13
Rot. Bonds7

About 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111160362) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111160362
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C17H26N6/c1-4-5-9-22(3)17(18-2)20-11-15-7-6-8-16(10-15)12-23-14-19-13-21-23/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3,(H,18,20)
InChIKeyDONJHQVVKZVXQZ-UHFFFAOYSA-N
XLogP2.13
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111241113
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111160436
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111159143
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111960131
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111356798
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278370

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111160362) is 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is CCCCN(C)/C(=N\C)NCc1cccc(Cn2cncn2)c1.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is DONJHQVVKZVXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6/c1-4-5-9-22(3)17(18-2)20-11-15-7-6-8-16(10-15)12-23-14-19-13-21-23/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3,(H,18,20).
What are the key properties of 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 314.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).