2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C15H23IN6 — CID 111225738

IUPAC2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cccc(Cn2cncn2)c1.I
InChIInChI=1S/C15H22N6.HI/c1-3-7-18-15(16-2)19-9-13-5-4-6-14(8-13)10-21-12-17-11-20-21;/h4-6,8,11-12H,3,7,9-10H2,1-2H3,(H2,16,18,19);1H
InChIKeyVISOPCOCMJNWIX-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.02
Rot. Bonds6

About 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111225738) has the molecular formula C15H23IN6 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111225738
Molecular FormulaC15H23IN6
Molecular Weight414.30 g/mol
Exact Mass414.10
IUPAC Name2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cccc(Cn2cncn2)c1.I
InChIInChI=1S/C15H22N6.HI/c1-3-7-18-15(16-2)19-9-13-5-4-6-14(8-13)10-21-12-17-11-20-21;/h4-6,8,11-12H,3,7,9-10H2,1-2H3,(H2,16,18,19);1H
InChIKeyVISOPCOCMJNWIX-UHFFFAOYSA-N
XLogP2.02
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.02
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'}

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Related Compounds

2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276632
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278370
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111371744
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111701443
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111356798
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111398488
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111889991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111225738) is 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCN/C(=N\C)NCc1cccc(Cn2cncn2)c1.I.
What is the InChIKey of 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VISOPCOCMJNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.HI/c1-3-7-18-15(16-2)19-9-13-5-4-6-14(8-13)10-21-12-17-11-20-21;/h4-6,8,11-12H,3,7,9-10H2,1-2H3,(H2,16,18,19);1H.
What are the key properties of 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 414.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111225738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).