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

C19H28N6O2S — CID 111613281

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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111613281) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111613281
• Molecular Formula: C19H28N6O2S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.20
• IUPAC Name: 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H28N6O2S/c1-20-19(21-12-11-15-7-9-16(10-8-15)28(2,26)27)22-14-18-24-23-17-6-4-3-5-13-25(17)18/h7-10H,3-6,11-14H2,1-2H3,(H2,20,21,22)
• InChIKey: MWZQQEWYNMIJLU-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111613281) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCc1nnc2n1CCCCC2.

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

The InChIKey is MWZQQEWYNMIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-20-19(21-12-11-15-7-9-16(10-8-15)28(2,26)27)22-14-18-24-23-17-6-4-3-5-13-25(17)18/h7-10H,3-6,11-14H2,1-2H3,(H2,20,21,22).

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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 404.54 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111613281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).