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

C14H24F3IN6O — CID 119153948

IUPAC2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1.I
InChIInChI=1S/C14H23F3N6O.HI/c1-8(2)12-22-21-11-5-4-9(7-23(11)12)20-13(18-3)19-6-10(24)14(15,16)17;/h8-10,24H,4-7H2,1-3H3,(H2,18,19,20);1H
InChIKeyYZBXZJRGTYZDES-UHFFFAOYSA-N
MW476.29 g/mol
LogP1.42
Rot. Bonds4

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

2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 119153948) has the molecular formula C14H24F3IN6O and a molecular weight of 476.29 g/mol. Its IUPAC name is 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID119153948
Molecular FormulaC14H24F3IN6O
Molecular Weight476.29 g/mol
Exact Mass476.10
IUPAC Name2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1.I
InChIInChI=1S/C14H23F3N6O.HI/c1-8(2)12-22-21-11-5-4-9(7-23(11)12)20-13(18-3)19-6-10(24)14(15,16)17;/h8-10,24H,4-7H2,1-3H3,(H2,18,19,20);1H
InChIKeyYZBXZJRGTYZDES-UHFFFAOYSA-N
XLogP1.42
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 119153948) is 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is C/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1.I.
What is the InChIKey of 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is YZBXZJRGTYZDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N6O.HI/c1-8(2)12-22-21-11-5-4-9(7-23(11)12)20-13(18-3)19-6-10(24)14(15,16)17;/h8-10,24H,4-7H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 476.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 119153948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).