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

C21H32N6 — CID 119159010

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

1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine (PubChem CID 119159010) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine
• PubChem CID: 119159010
• Molecular Formula: C21H32N6
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.27
• IUPAC Name: 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1c(C)cc(C)cc1C)NCC1CCc2nnc(C)n2C1
• InChI: InChI=1S/C21H32N6/c1-6-22-21(24-12-19-15(3)9-14(2)10-16(19)4)23-11-18-7-8-20-26-25-17(5)27(20)13-18/h9-10,18H,6-8,11-13H2,1-5H3,(H2,22,23,24)
• InChIKey: JPMIOJXROUQLEL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine (CID 119159010) is 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine.

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

The canonical SMILES for 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine is CCN/C(=N\Cc1c(C)cc(C)cc1C)NCC1CCc2nnc(C)n2C1.

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

The InChIKey is JPMIOJXROUQLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-6-22-21(24-12-19-15(3)9-14(2)10-16(19)4)23-11-18-7-8-20-26-25-17(5)27(20)13-18/h9-10,18H,6-8,11-13H2,1-5H3,(H2,22,23,24).

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

1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine is sourced from PubChem (CID 119159010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).