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

C16H30N6O — CID 111159169

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

1-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111159169) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-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-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111159169
• Molecular Formula: C16H30N6O
• Molecular Weight: 322.46 g/mol
• Exact Mass: 322.25
• IUPAC Name: 1-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCCCN(C)/C(=N\C)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C16H30N6O/c1-4-5-11-20(3)15(17-2)18-10-8-13-22-16(23)21-12-7-6-9-14(21)19-22/h4-13H2,1-3H3,(H,17,18)
• InChIKey: ZUVXGSHEMNSZRA-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.46
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
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-butyl-1,2-dimethyl-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-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111159169) is 1-butyl-1,2-dimethyl-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-butyl-1,2-dimethyl-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-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCCCN(C)/C(=N\C)NCCCn1nc2n(c1=O)CCCC2.

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

The InChIKey is ZUVXGSHEMNSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-4-5-11-20(3)15(17-2)18-10-8-13-22-16(23)21-12-7-6-9-14(21)19-22/h4-13H2,1-3H3,(H,17,18).

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

1-butyl-1,2-dimethyl-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 322.46 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1,2-dimethyl-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 111159169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).