1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C20H28BrN7 — CID 111917825

About 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111917825) has the molecular formula C20H28BrN7 and a molecular weight of 446.40 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111917825
• Molecular Formula: C20H28BrN7
• Molecular Weight: 446.40 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NC1CCN(c2ccc(Br)cc2)C1
• InChI: InChI=1S/C20H28BrN7/c1-2-22-20(23-13-19-26-25-18-5-3-4-11-28(18)19)24-16-10-12-27(14-16)17-8-6-15(21)7-9-17/h6-9,16H,2-5,10-14H2,1H3,(H2,22,23,24)
• InChIKey: ZNDHQCMFKMEYJS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	2.71
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111917825) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NC1CCN(c2ccc(Br)cc2)C1.

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

The InChIKey is ZNDHQCMFKMEYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN7/c1-2-22-20(23-13-19-26-25-18-5-3-4-11-28(18)19)24-16-10-12-27(14-16)17-8-6-15(21)7-9-17/h6-9,16H,2-5,10-14H2,1H3,(H2,22,23,24).

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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 446.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111917825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).