N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole

C₂₅H₄₇N₇O₃ — CID 158552228

About N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole

N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole (PubChem CID 158552228) has the molecular formula C₂₅H₄₇N₇O₃ and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
• PubChem CID: 158552228
• Molecular Formula: C₂₅H₄₇N₇O₃
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.37
• IUPAC Name: N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
• SMILES: CC(C)CCNC(=O)CCCCn1cc(COC(C)C)nn1.CC(C)OCc1cn(C(C)C)nn1
• InChI: InChI=1S/C16H30N4O2.C9H17N3O/c1-13(2)8-9-17-16(21)7-5-6-10-20-11-15(18-19-20)12-22-14(3)4;1-7(2)12-5-9(10-11-12)6-13-8(3)4/h11,13-14H,5-10,12H2,1-4H3,(H,17,21);5,7-8H,6H2,1-4H3
• InChIKey: HPWAMMUWPMZEAQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?

The IUPAC name of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole (CID 158552228) is N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole.

What is the SMILES notation for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?

The canonical SMILES for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole is CC(C)CCNC(=O)CCCCn1cc(COC(C)C)nn1.CC(C)OCc1cn(C(C)C)nn1.

What is the InChIKey of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?

The InChIKey is HPWAMMUWPMZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.C9H17N3O/c1-13(2)8-9-17-16(21)7-5-6-10-20-11-15(18-19-20)12-22-14(3)4;1-7(2)12-5-9(10-11-12)6-13-8(3)4/h11,13-14H,5-10,12H2,1-4H3,(H,17,21);5,7-8H,6H2,1-4H3.

What are the key properties of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?

N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole has a molecular weight of 493.70 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole is sourced from PubChem (CID 158552228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158552228 — identifiers, structure, computed properties (public domain)

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