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

C18H34N6O — CID 111195884

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

1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111195884) has the molecular formula C18H34N6O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111195884
• Molecular Formula: C18H34N6O
• Molecular Weight: 350.51 g/mol
• Exact Mass: 350.28
• IUPAC Name: 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCCCCC(C)N/C(=N\C)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C18H34N6O/c1-4-5-6-10-15(2)21-17(19-3)20-12-9-14-24-18(25)23-13-8-7-11-16(23)22-24/h15H,4-14H2,1-3H3,(H2,19,20,21)
• InChIKey: BZWMNCFJNKMLFY-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111195884) is 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine.

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

The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCCCCC(C)N/C(=N\C)NCCCn1nc2n(c1=O)CCCC2.

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

The InChIKey is BZWMNCFJNKMLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O/c1-4-5-6-10-15(2)21-17(19-3)20-12-9-14-24-18(25)23-13-8-7-11-16(23)22-24/h15H,4-14H2,1-3H3,(H2,19,20,21).

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

1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine has a molecular weight of 350.51 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is sourced from PubChem (CID 111195884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).