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

C17H30N6O — CID 109499480

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

1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine (PubChem CID 109499480) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine
• PubChem CID: 109499480
• Molecular Formula: C17H30N6O
• Molecular Weight: 334.47 g/mol
• Exact Mass: 334.25
• IUPAC Name: 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine
• SMILES: C=CCCCN(C)/C(=N\C)NCCCn1nc2n(c1=O)CCCC2
• InChI: InChI=1S/C17H30N6O/c1-4-5-7-12-21(3)16(18-2)19-11-9-14-23-17(24)22-13-8-6-10-15(22)20-23/h4H,1,5-14H2,2-3H3,(H,18,19)
• InChIKey: WORXZMITNAIFES-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.47
LogP ≤ 5	1.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine (CID 109499480) is 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine.

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

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

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

The InChIKey is WORXZMITNAIFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O/c1-4-5-7-12-21(3)16(18-2)19-11-9-14-23-17(24)22-13-8-6-10-15(22)20-23/h4H,1,5-14H2,2-3H3,(H,18,19).

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

1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine has a molecular weight of 334.47 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).