1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole

C13H25N3O — CID 155740724

IUPAC1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole
SMILESCC(C)Cn1cc(CCCCOC(C)C)nn1
InChIInChI=1S/C13H25N3O/c1-11(2)9-16-10-13(14-15-16)7-5-6-8-17-12(3)4/h10-12H,5-9H2,1-4H3
InChIKeyXSBDLMKTFCWCTM-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.68
Rot. Bonds8

About 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole

1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole (PubChem CID 155740724) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole
PubChem CID155740724
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole
SMILESCC(C)Cn1cc(CCCCOC(C)C)nn1
InChIInChI=1S/C13H25N3O/c1-11(2)9-16-10-13(14-15-16)7-5-6-8-17-12(3)4/h10-12H,5-9H2,1-4H3
InChIKeyXSBDLMKTFCWCTM-UHFFFAOYSA-N
XLogP2.68
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole?
The IUPAC name of 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole (CID 155740724) is 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole.
What is the SMILES notation for 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole?
The canonical SMILES for 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole is CC(C)Cn1cc(CCCCOC(C)C)nn1.
What is the InChIKey of 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole?
The InChIKey is XSBDLMKTFCWCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-11(2)9-16-10-13(14-15-16)7-5-6-8-17-12(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole?
1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole has a molecular weight of 239.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(4-propan-2-yloxybutyl)triazole is sourced from PubChem (CID 155740724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).