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

C18H32N6O2 — CID 111189974

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111189974) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111189974
• Molecular Formula: C18H32N6O2
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.26
• IUPAC Name: 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NC1CCC(O)CC1
• InChI: InChI=1S/C18H32N6O2/c1-2-19-17(21-14-7-9-15(25)10-8-14)20-11-5-13-24-18(26)23-12-4-3-6-16(23)22-24/h14-15,25H,2-13H2,1H3,(H2,19,20,21)
• InChIKey: IJSQWZYXYCARFT-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 96.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethyl-3-(4-hydroxycyclohexyl)-2-[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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111189974) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[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-ethyl-3-(4-hydroxycyclohexyl)-2-[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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine is CCN/C(=N\CCCn1nc2n(c1=O)CCCC2)NC1CCC(O)CC1.

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

The InChIKey is IJSQWZYXYCARFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-2-19-17(21-14-7-9-15(25)10-8-14)20-11-5-13-24-18(26)23-12-4-3-6-16(23)22-24/h14-15,25H,2-13H2,1H3,(H2,19,20,21).

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[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 364.49 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[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 111189974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).