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

C18H18Cl2N6 — CID 111198016

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6/c1-21-18(24-10-14-4-5-15(19)8-17(14)20)23-9-13-2-6-16(7-3-13)26-12-22-11-25-26/h2-8,11-12H,9-10H2,1H3,(H2,21,23,24)
InChIKeyKBYDOFSASJYSAW-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.44
Rot. Bonds5

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

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111198016) has the molecular formula C18H18Cl2N6 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111198016
Molecular FormulaC18H18Cl2N6
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N6/c1-21-18(24-10-14-4-5-15(19)8-17(14)20)23-9-13-2-6-16(7-3-13)26-12-22-11-25-26/h2-8,11-12H,9-10H2,1H3,(H2,21,23,24)
InChIKeyKBYDOFSASJYSAW-UHFFFAOYSA-N
XLogP3.44
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.44
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'}

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Related Compounds

1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111720378
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111708942
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111358154
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111197666
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111556039
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111198016) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2cncn2)cc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is KBYDOFSASJYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6/c1-21-18(24-10-14-4-5-15(19)8-17(14)20)23-9-13-2-6-16(7-3-13)26-12-22-11-25-26/h2-8,11-12H,9-10H2,1H3,(H2,21,23,24).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 389.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111198016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).