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

C17H21F3N6O — CID 119157158

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

2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 119157158) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine
• PubChem CID: 119157158
• Molecular Formula: C17H21F3N6O
• Molecular Weight: 382.39 g/mol
• Exact Mass: 382.17
• IUPAC Name: 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine
• SMILES: C/N=C(\NCC(O)(c1ccccc1)C(F)(F)F)NC1CCc2ncnn2C1
• InChI: InChI=1S/C17H21F3N6O/c1-21-15(25-13-7-8-14-23-11-24-26(14)9-13)22-10-16(27,17(18,19)20)12-5-3-2-4-6-12/h2-6,11,13,27H,7-10H2,1H3,(H2,21,22,25)
• InChIKey: ZTCRCOCQUYDZJZ-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 87.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.39
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine?

The IUPAC name of 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine (CID 119157158) is 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine.

What is the SMILES notation for 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine?

The canonical SMILES for 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine is C/N=C(\NCC(O)(c1ccccc1)C(F)(F)F)NC1CCc2ncnn2C1.

What is the InChIKey of 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine?

The InChIKey is ZTCRCOCQUYDZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-21-15(25-13-7-8-14-23-11-24-26(14)9-13)22-10-16(27,17(18,19)20)12-5-3-2-4-6-12/h2-6,11,13,27H,7-10H2,1H3,(H2,21,22,25).

What are the key properties of 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine?

2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 382.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 119157158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).