2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C16H23IN8 — CID 111780168

IUPAC2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCc1nnc2ccccn12.I
InChIInChI=1S/C16H22N8.HI/c1-11-13(12(2)23(4)22-11)9-18-16(17-3)19-10-15-21-20-14-7-5-6-8-24(14)15;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeySBZZJFCWNJOLOD-UHFFFAOYSA-N
MW454.32 g/mol
LogP1.56
Rot. Bonds4

About 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111780168) has the molecular formula C16H23IN8 and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111780168
Molecular FormulaC16H23IN8
Molecular Weight454.32 g/mol
Exact Mass454.11
IUPAC Name2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCc1nnc2ccccn12.I
InChIInChI=1S/C16H22N8.HI/c1-11-13(12(2)23(4)22-11)9-18-16(17-3)19-10-15-21-20-14-7-5-6-8-24(14)15;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeySBZZJFCWNJOLOD-UHFFFAOYSA-N
XLogP1.56
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 51.56
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111780169
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014484
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015514
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111016170
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016117
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013485
1-[2-(diethylamino)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013677
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111780168) is 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCc1nnc2ccccn12.I.
What is the InChIKey of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SBZZJFCWNJOLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8.HI/c1-11-13(12(2)23(4)22-11)9-18-16(17-3)19-10-15-21-20-14-7-5-6-8-24(14)15;/h5-8H,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 454.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111780168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).