2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide

C16H25IN6 — CID 111706572

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)cc(C)cc1C)NCc1ncnn1C.I
InChIInChI=1S/C16H24N6.HI/c1-11-6-12(2)14(13(3)7-11)8-18-16(17-4)19-9-15-20-10-21-22(15)5;/h6-7,10H,8-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyBLBCMUITLBIRPV-UHFFFAOYSA-N
MW428.32 g/mol
LogP2.22
Rot. Bonds4

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111706572) has the molecular formula C16H25IN6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
PubChem CID111706572
Molecular FormulaC16H25IN6
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(C)cc(C)cc1C)NCc1ncnn1C.I
InChIInChI=1S/C16H24N6.HI/c1-11-6-12(2)14(13(3)7-11)8-18-16(17-4)19-9-15-20-10-21-22(15)5;/h6-7,10H,8-9H2,1-5H3,(H2,17,18,19);1H
InChIKeyBLBCMUITLBIRPV-UHFFFAOYSA-N
XLogP2.22
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.22
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': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;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

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704928
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706477
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide (CID 111706572) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(C)cc(C)cc1C)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BLBCMUITLBIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.HI/c1-11-6-12(2)14(13(3)7-11)8-18-16(17-4)19-9-15-20-10-21-22(15)5;/h6-7,10H,8-9H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 428.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).