2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

C12H20F3IN6O — CID 119153970

IUPAC2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1.I
InChIInChI=1S/C12H19F3N6O.HI/c1-7-18-10-4-3-8(6-21(10)20-7)19-11(16-2)17-5-9(22)12(13,14)15;/h8-9,22H,3-6H2,1-2H3,(H2,16,17,19);1H
InChIKeyUNBXFPQFVYLHFL-UHFFFAOYSA-N
MW448.23 g/mol
LogP0.61
Rot. Bonds3

About 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 119153970) has the molecular formula C12H20F3IN6O and a molecular weight of 448.23 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID119153970
Molecular FormulaC12H20F3IN6O
Molecular Weight448.23 g/mol
Exact Mass448.07
IUPAC Name2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1.I
InChIInChI=1S/C12H19F3N6O.HI/c1-7-18-10-4-3-8(6-21(10)20-7)19-11(16-2)17-5-9(22)12(13,14)15;/h8-9,22H,3-6H2,1-2H3,(H2,16,17,19);1H
InChIKeyUNBXFPQFVYLHFL-UHFFFAOYSA-N
XLogP0.61
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylpyrrol-2-yl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 119155152
2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111978280
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111995222
1-(2-ethylbutyl)-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111995559
2-methyl-1-[2-(3-methyl-4-pyridinyl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 109405609
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 119158447
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002
2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040789
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 115616214
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994596
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119134073
2-[[(butan-2-ylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 119153970) is 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is C/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is UNBXFPQFVYLHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O.HI/c1-7-18-10-4-3-8(6-21(10)20-7)19-11(16-2)17-5-9(22)12(13,14)15;/h8-9,22H,3-6H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 448.23 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 119153970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).