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

C13H24N6 — CID 111179008

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

2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111179008) has the molecular formula C13H24N6 and a molecular weight of 264.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111179008
• Molecular Formula: C13H24N6
• Molecular Weight: 264.38 g/mol
• Exact Mass: 264.21
• IUPAC Name: 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: C/N=C(/NCc1nnc2n1CCCC2)NCC(C)C
• InChI: InChI=1S/C13H24N6/c1-10(2)8-15-13(14-3)16-9-12-18-17-11-6-4-5-7-19(11)12/h10H,4-9H2,1-3H3,(H2,14,15,16)
• InChIKey: XJFNKMJBFVGEQV-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.38
LogP ≤ 5	0.94
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 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111179008) is 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

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

The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(/NCc1nnc2n1CCCC2)NCC(C)C.

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

The InChIKey is XJFNKMJBFVGEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6/c1-10(2)8-15-13(14-3)16-9-12-18-17-11-6-4-5-7-19(11)12/h10H,4-9H2,1-3H3,(H2,14,15,16).

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

2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 264.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111179008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).