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

C15H21IN6 — CID 111705932

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NC1CC1c1ccccc1.I
InChIInChI=1S/C15H20N6.HI/c1-16-15(17-9-14-18-10-19-21(14)2)20-13-8-12(13)11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9H2,1-2H3,(H2,16,17,20);1H
InChIKeyVYJFLTKMANXRGO-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.65
Rot. Bonds4

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

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111705932) has the molecular formula C15H21IN6 and a molecular weight of 412.28 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111705932
Molecular FormulaC15H21IN6
Molecular Weight412.28 g/mol
Exact Mass412.09
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ncnn1C)NC1CC1c1ccccc1.I
InChIInChI=1S/C15H20N6.HI/c1-16-15(17-9-14-18-10-19-21(14)2)20-13-8-12(13)11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9H2,1-2H3,(H2,16,17,20);1H
InChIKeyVYJFLTKMANXRGO-UHFFFAOYSA-N
XLogP1.65
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.65
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-(2-phenylcyclopropyl)-3-prop-2-enylguanidine;hydroiodide
CID 110983175
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940648
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707395
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111325579
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705050
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111954848
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707730

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111705932) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NC1CC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is VYJFLTKMANXRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.HI/c1-16-15(17-9-14-18-10-19-21(14)2)20-13-8-12(13)11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9H2,1-2H3,(H2,16,17,20);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 1.65, 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-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111705932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).