1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine

C17H22Cl2N6 — CID 111321936

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N6/c1-5-8-20-17(21-10-16-24-23-12(3)25(16)4)22-11(2)13-6-7-14(18)15(19)9-13/h5-7,9,11H,1,8,10H2,2-4H3,(H2,20,21,22)
InChIKeyJIQPLYQMHKWXMR-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.41
Rot. Bonds6

About 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine

1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 111321936) has the molecular formula C17H22Cl2N6 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
PubChem CID111321936
Molecular FormulaC17H22Cl2N6
Molecular Weight381.31 g/mol
Exact Mass380.13
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H22Cl2N6/c1-5-8-20-17(21-10-16-24-23-12(3)25(16)4)22-11(2)13-6-7-14(18)15(19)9-13/h5-7,9,11H,1,8,10H2,2-4H3,(H2,20,21,22)
InChIKeyJIQPLYQMHKWXMR-UHFFFAOYSA-N
XLogP3.41
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine 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-[1-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111319674
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111310692
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111366388
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-prop-2-enylguanidine;hydroiodide
CID 111173378
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111347562
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111010830
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
CID 111400661

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine (CID 111321936) is 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nnc(C)n1C)NC(C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is JIQPLYQMHKWXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6/c1-5-8-20-17(21-10-16-24-23-12(3)25(16)4)22-11(2)13-6-7-14(18)15(19)9-13/h5-7,9,11H,1,8,10H2,2-4H3,(H2,20,21,22).
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine?
1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 381.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111321936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).