2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine

C21H24Cl2N6 — CID 111306041

IUPAC2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C21H24Cl2N6/c1-15-26-27-20(29(15)3)13-25-21(24-12-16-7-5-4-6-8-16)28(2)14-17-9-10-18(22)19(23)11-17/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyUZSBENPYZHUALL-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.21
Rot. Bonds6

About 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine

2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (PubChem CID 111306041) has the molecular formula C21H24Cl2N6 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
PubChem CID111306041
Molecular FormulaC21H24Cl2N6
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Name2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C21H24Cl2N6/c1-15-26-27-20(29(15)3)13-25-21(24-12-16-7-5-4-6-8-16)28(2)14-17-9-10-18(22)19(23)11-17/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyUZSBENPYZHUALL-UHFFFAOYSA-N
XLogP4.21
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.21
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

2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285013
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110951004
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111319889
2-benzyl-1-[3-(2,4-dichlorophenyl)propyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111720510
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111131574
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891578
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899019
2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111563625

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (CID 111306041) is 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is Cc1nnc(CN/C(=N\Cc2ccccc2)N(C)Cc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The InChIKey is UZSBENPYZHUALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6/c1-15-26-27-20(29(15)3)13-25-21(24-12-16-7-5-4-6-8-16)28(2)14-17-9-10-18(22)19(23)11-17/h4-11H,12-14H2,1-3H3,(H,24,25).
What are the key properties of 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine has a molecular weight of 431.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111306041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).