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

C16H21IN8 — CID 111705464

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C16H20N8.HI/c1-17-16(19-11-15-20-12-22-23(15)2)18-10-13-4-6-14(7-5-13)24-9-3-8-21-24;/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyBYTRNZHZAXVDER-UHFFFAOYSA-N
MW452.30 g/mol
LogP1.48
Rot. Bonds5

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

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111705464) has the molecular formula C16H21IN8 and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111705464
Molecular FormulaC16H21IN8
Molecular Weight452.30 g/mol
Exact Mass452.09
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1ncnn1C.I
InChIInChI=1S/C16H20N8.HI/c1-17-16(19-11-15-20-12-22-23(15)2)18-10-13-4-6-14(7-5-13)24-9-3-8-21-24;/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyBYTRNZHZAXVDER-UHFFFAOYSA-N
XLogP1.48
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-butan-2-yl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110944249
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707431
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258900
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111705464) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BYTRNZHZAXVDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8.HI/c1-17-16(19-11-15-20-12-22-23(15)2)18-10-13-4-6-14(7-5-13)24-9-3-8-21-24;/h3-9,12H,10-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).