1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C14H21ClIN7 — CID 111699820

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C14H20ClN7.HI/c1-3-13-21-20-10-22(13)7-6-17-14(16-2)19-9-11-4-5-12(15)18-8-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,16,17,19);1H
InChIKeyMNDVNTOIPCGHSY-UHFFFAOYSA-N
MW449.73 g/mol
LogP1.87
Rot. Bonds6

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111699820) has the molecular formula C14H21ClIN7 and a molecular weight of 449.73 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111699820
Molecular FormulaC14H21ClIN7
Molecular Weight449.73 g/mol
Exact Mass449.06
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C14H20ClN7.HI/c1-3-13-21-20-10-22(13)7-6-17-14(16-2)19-9-11-4-5-12(15)18-8-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,16,17,19);1H
InChIKeyMNDVNTOIPCGHSY-UHFFFAOYSA-N
XLogP1.87
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.73
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide 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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700693
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111701067
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111700685
1-[(4-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700381
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111701116
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111699584
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
methyl N-[4-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111700393
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700074
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111700236

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111699820) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1ccc(Cl)nc1.I.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MNDVNTOIPCGHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7.HI/c1-3-13-21-20-10-22(13)7-6-17-14(16-2)19-9-11-4-5-12(15)18-8-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 449.73 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111699820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).