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

C14H23F3N6O — CID 119153949

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
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1
InChIInChI=1S/C14H23F3N6O/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)
InChIKeyJEHYDPGKYUMTJF-UHFFFAOYSA-N
MW348.37 g/mol
LogP0.80
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

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 (PubChem CID 119153949) has the molecular formula C14H23F3N6O and a molecular weight of 348.37 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.

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
PubChem CID119153949
Molecular FormulaC14H23F3N6O
Molecular Weight348.37 g/mol
Exact Mass348.19
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
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1
InChIInChI=1S/C14H23F3N6O/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)
InChIKeyJEHYDPGKYUMTJF-UHFFFAOYSA-N
XLogP0.80
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.80
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-(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?
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 (CID 119153949) 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.
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?
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 is C/N=C(\NCC(O)C(F)(F)F)NC1CCc2nnc(C(C)C)n2C1.
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?
The InChIKey is JEHYDPGKYUMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N6O/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).
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?
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 has a molecular weight of 348.37 g/mol, XLogP of 0.80, 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 is sourced from PubChem (CID 119153949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).