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

C14H21IN6OS — CID 119149730

IUPAC1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(O)CCSC1.I
InChIInChI=1S/C14H20N6OS.HI/c1-15-13(17-9-14(21)5-7-22-10-14)16-8-12-19-18-11-4-2-3-6-20(11)12;/h2-4,6,21H,5,7-10H2,1H3,(H2,15,16,17);1H
InChIKeySMOTUDFPDBTFRN-UHFFFAOYSA-N
MW448.33 g/mol
LogP0.88
Rot. Bonds4

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

1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119149730) has the molecular formula C14H21IN6OS and a molecular weight of 448.33 g/mol. Its IUPAC name is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID119149730
Molecular FormulaC14H21IN6OS
Molecular Weight448.33 g/mol
Exact Mass448.05
IUPAC Name1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nnc2ccccn12)NCC1(O)CCSC1.I
InChIInChI=1S/C14H20N6OS.HI/c1-15-13(17-9-14(21)5-7-22-10-14)16-8-12-19-18-11-4-2-3-6-20(11)12;/h2-4,6,21H,5,7-10H2,1H3,(H2,15,16,17);1H
InChIKeySMOTUDFPDBTFRN-UHFFFAOYSA-N
XLogP0.88
TPSA86.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-phenylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016245
2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111557606
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
N,N-dimethyl-1-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569926
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015484
1-(2,2-diphenylethyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015668
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014484
2-methyl-1-(naphthalen-2-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013378
1-cyclobutyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119146293
2-methyl-1-[(3-methylcyclohexyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013554
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013485
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine
CID 111013809

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 119149730) is 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC1(O)CCSC1.I.
What is the InChIKey of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is SMOTUDFPDBTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS.HI/c1-15-13(17-9-14(21)5-7-22-10-14)16-8-12-19-18-11-4-2-3-6-20(11)12;/h2-4,6,21H,5,7-10H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 448.33 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119149730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).