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

C20H29IN6S — CID 111557155

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

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111557155) has the molecular formula C20H29IN6S and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111557155
• Molecular Formula: C20H29IN6S
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCCC2)NCC1(Sc2ccccc2)CC1.I
• InChI: InChI=1S/C20H28N6S.HI/c1-21-19(22-14-18-25-24-17-10-6-3-7-13-26(17)18)23-15-20(11-12-20)27-16-8-4-2-5-9-16;/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H2,21,22,23);1H
• InChIKey: ZFRUKGOUJZODPX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111557155) is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)NCC1(Sc2ccccc2)CC1.I.

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

The InChIKey is ZFRUKGOUJZODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S.HI/c1-21-19(22-14-18-25-24-17-10-6-3-7-13-26(17)18)23-15-20(11-12-20)27-16-8-4-2-5-9-16;/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H2,21,22,23);1H.

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

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 512.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111557155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).