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

C20H29ClN6O — CID 111294711

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

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111294711) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
• PubChem CID: 111294711
• Molecular Formula: C20H29ClN6O
• Molecular Weight: 404.95 g/mol
• Exact Mass: 404.21
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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)N(C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN6O/c1-3-22-19(25(2)15-16-9-4-5-10-17(16)21)23-12-8-14-27-20(28)26-13-7-6-11-18(26)24-27/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H,22,23)
• InChIKey: SNFMLCWQQMWHEZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.95
LogP ≤ 5	2.52
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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111294711) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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)N(C)Cc1ccccc1Cl.

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

The InChIKey is SNFMLCWQQMWHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-3-22-19(25(2)15-16-9-4-5-10-17(16)21)23-12-8-14-27-20(28)26-13-7-6-11-18(26)24-27/h4-5,9-10H,3,6-8,11-15H2,1-2H3,(H,22,23).

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

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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 404.95 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-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 111294711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).