1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C₁₄H₂₈N₆ — CID 111773352

About 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111773352) has the molecular formula C₁₄H₂₈N₆ and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
• PubChem CID: 111773352
• Molecular Formula: C₁₄H₂₈N₆
• Molecular Weight: 280.42 g/mol
• Exact Mass: 280.24
• IUPAC Name: 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ncnn1C)NC(C)CCC(C)C
• InChI: InChI=1S/C14H28N6/c1-6-15-14(19-12(4)8-7-11(2)3)16-9-13-17-10-18-20(13)5/h10-12H,6-9H2,1-5H3,(H2,15,16,19)
• InChIKey: APQZWFCNAAXOBD-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.42
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111773352) is 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NC(C)CCC(C)C.

What is the InChIKey of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

The InChIKey is APQZWFCNAAXOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6/c1-6-15-14(19-12(4)8-7-11(2)3)16-9-13-17-10-18-20(13)5/h10-12H,6-9H2,1-5H3,(H2,15,16,19).

What are the key properties of 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?

1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 280.42 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(5-methylhexan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111773352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111773352 — identifiers, structure, computed properties (public domain)

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