1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C17H25ClN6 — CID 111174817

IUPAC1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccccc1Cl)NCc1nnc(C)n1C
InChIInChI=1S/C17H25ClN6/c1-4-5-10-19-17(20-11-14-8-6-7-9-15(14)18)21-12-16-23-22-13(2)24(16)3/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21)
InChIKeyDLWXFTAXEQTEGR-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.81
Rot. Bonds7

About 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111174817) has the molecular formula C17H25ClN6 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111174817
Molecular FormulaC17H25ClN6
Molecular Weight348.88 g/mol
Exact Mass348.18
IUPAC Name1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccccc1Cl)NCc1nnc(C)n1C
InChIInChI=1S/C17H25ClN6/c1-4-5-10-19-17(20-11-14-8-6-7-9-15(14)18)21-12-16-23-22-13(2)24(16)3/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21)
InChIKeyDLWXFTAXEQTEGR-UHFFFAOYSA-N
XLogP2.81
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359699
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111882258
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
2-[(2-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111841364
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411107
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 111770083
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111720510
2-[(2,4-dichlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111540996
4-[[[butylamino-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873866
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111174817) is 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCN/C(=N\Cc1ccccc1Cl)NCc1nnc(C)n1C.
What is the InChIKey of 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is DLWXFTAXEQTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6/c1-4-5-10-19-17(20-11-14-8-6-7-9-15(14)18)21-12-16-23-22-13(2)24(16)3/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 348.88 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111174817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).