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

C12H19F3N6O — CID 119153971

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
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C12H19F3N6O/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)
InChIKeyALQIJLSDGRTNFL-UHFFFAOYSA-N
MW320.32 g/mol
LogP-0.01
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

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 (PubChem CID 119153971) has the molecular formula C12H19F3N6O and a molecular weight of 320.32 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.

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
PubChem CID119153971
Molecular FormulaC12H19F3N6O
Molecular Weight320.32 g/mol
Exact Mass320.16
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
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C12H19F3N6O/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)
InChIKeyALQIJLSDGRTNFL-UHFFFAOYSA-N
XLogP-0.01
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-0.01
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'}

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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?
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 (CID 119153971) 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.
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?
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 is C/N=C(\NCC(O)C(F)(F)F)NC1CCc2nc(C)nn2C1.
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?
The InChIKey is ALQIJLSDGRTNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6O/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).
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?
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 has a molecular weight of 320.32 g/mol, XLogP of -0.01, 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 is sourced from PubChem (CID 119153971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).