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

C13H18N6 — CID 111822401

IUPAC1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ncnn2C)cc1C
InChIInChI=1S/C13H18N6/c1-9-4-5-11(6-10(9)2)18-13(14)15-7-12-16-8-17-19(12)3/h4-6,8H,7H2,1-3H3,(H3,14,15,18)
InChIKeyXGXDGVODEAHEOU-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.36
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111822401) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111822401
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ncnn2C)cc1C
InChIInChI=1S/C13H18N6/c1-9-4-5-11(6-10(9)2)18-13(14)15-7-12-16-8-17-19(12)3/h4-6,8H,7H2,1-3H3,(H3,14,15,18)
InChIKeyXGXDGVODEAHEOU-UHFFFAOYSA-N
XLogP1.36
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.36
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'}

Analyze 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 122097578
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-ylguanidine
CID 130835589
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
2-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 120762645
1-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111822401) is 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ncnn2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is XGXDGVODEAHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-9-4-5-11(6-10(9)2)18-13(14)15-7-12-16-8-17-19(12)3/h4-6,8H,7H2,1-3H3,(H3,14,15,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 258.33 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111822401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).