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

C13H21F3N6O — CID 119154626

IUPAC1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCCN/C(=N\CC(O)C(F)(F)F)NC1CCCn2nc(C)nc21
InChIInChI=1S/C13H21F3N6O/c1-3-17-12(18-7-10(23)13(14,15)16)20-9-5-4-6-22-11(9)19-8(2)21-22/h9-10,23H,3-7H2,1-2H3,(H2,17,18,20)
InChIKeyZYFVUDDDTAGOAN-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.90
Rot. Bonds4

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

1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119154626) has the molecular formula C13H21F3N6O and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119154626
Molecular FormulaC13H21F3N6O
Molecular Weight334.35 g/mol
Exact Mass334.17
IUPAC Name1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCCN/C(=N\CC(O)C(F)(F)F)NC1CCCn2nc(C)nc21
InChIInChI=1S/C13H21F3N6O/c1-3-17-12(18-7-10(23)13(14,15)16)20-9-5-4-6-22-11(9)19-8(2)21-22/h9-10,23H,3-7H2,1-2H3,(H2,17,18,20)
InChIKeyZYFVUDDDTAGOAN-UHFFFAOYSA-N
XLogP0.90
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.90
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 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119154626) is 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is CCN/C(=N\CC(O)C(F)(F)F)NC1CCCn2nc(C)nc21.
What is the InChIKey of 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is ZYFVUDDDTAGOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N6O/c1-3-17-12(18-7-10(23)13(14,15)16)20-9-5-4-6-22-11(9)19-8(2)21-22/h9-10,23H,3-7H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 334.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-2-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 119154626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).