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

C17H22N8 — CID 111706465

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(Cc2ccccc2)c1)NCc1ncnn1C
InChIInChI=1S/C17H22N8/c1-18-17(20-10-16-21-13-23-24(16)2)19-8-15-9-22-25(12-15)11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyNHNOFHICJGLCIW-UHFFFAOYSA-N
MW338.42 g/mol
LogP0.93
Rot. Bonds6

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

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706465) has the molecular formula C17H22N8 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706465
Molecular FormulaC17H22N8
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(Cc2ccccc2)c1)NCc1ncnn1C
InChIInChI=1S/C17H22N8/c1-18-17(20-10-16-21-13-23-24(16)2)19-8-15-9-22-25(12-15)11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyNHNOFHICJGLCIW-UHFFFAOYSA-N
XLogP0.93
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708345
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900371
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3-phenoxyphenyl)methyl]guanidine
CID 111706879
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966313
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691679

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706465) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1cnn(Cc2ccccc2)c1)NCc1ncnn1C.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is NHNOFHICJGLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8/c1-18-17(20-10-16-21-13-23-24(16)2)19-8-15-9-22-25(12-15)11-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).