1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

C18H30N8 — CID 111954719

About 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111954719) has the molecular formula C18H30N8 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111954719
• Molecular Formula: C18H30N8
• Molecular Weight: 358.49 g/mol
• Exact Mass: 358.26
• IUPAC Name: 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnn1C)NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H30N8/c1-3-19-18(21-14-15-10-12-22-25(15)2)20-11-7-9-17-24-23-16-8-5-4-6-13-26(16)17/h10,12H,3-9,11,13-14H2,1-2H3,(H2,19,20,21)
• InChIKey: BUFDPBYYXPJKCV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.49
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
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-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111954719) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\Cc1ccnn1C)NCCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The InChIKey is BUFDPBYYXPJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8/c1-3-19-18(21-14-15-10-12-22-25(15)2)20-11-7-9-17-24-23-16-8-5-4-6-13-26(16)17/h10,12H,3-9,11,13-14H2,1-2H3,(H2,19,20,21).

What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111954719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).