1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H29F3N6S — CID 109471375

About 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471375) has the molecular formula C16H29F3N6S and a molecular weight of 394.51 g/mol. Its IUPAC name is 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
• PubChem CID: 109471375
• Molecular Formula: C16H29F3N6S
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.21
• IUPAC Name: 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCC(F)(F)F
• InChI: InChI=1S/C16H29F3N6S/c1-5-20-14(22-10-8-16(17,18)19)21-9-6-7-13-23-24-15(26-4)25(13)11-12(2)3/h12H,5-11H2,1-4H3,(H2,20,21,22)
• InChIKey: KHYBPTNPFJPXOG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine?

The IUPAC name of 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109471375) is 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine.

What is the SMILES notation for 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine?

The canonical SMILES for 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCC(F)(F)F.

What is the InChIKey of 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine?

The InChIKey is KHYBPTNPFJPXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N6S/c1-5-20-14(22-10-8-16(17,18)19)21-9-6-7-13-23-24-15(26-4)25(13)11-12(2)3/h12H,5-11H2,1-4H3,(H2,20,21,22).

What are the key properties of 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine?

1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 394.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).