1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole

C16H31N3O — CID 137432464

IUPAC1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole
SMILESCCC(CC)CC(C)Cn1cc(CCCCOC)nn1
InChIInChI=1S/C16H31N3O/c1-5-15(6-2)11-14(3)12-19-13-16(17-18-19)9-7-8-10-20-4/h13-15H,5-12H2,1-4H3
InChIKeyIADFOTPXWPHREM-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.71
Rot. Bonds11

About 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole

1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole (PubChem CID 137432464) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole.

Molecular Properties

Compound Name1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole
PubChem CID137432464
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole
SMILESCCC(CC)CC(C)Cn1cc(CCCCOC)nn1
InChIInChI=1S/C16H31N3O/c1-5-15(6-2)11-14(3)12-19-13-16(17-18-19)9-7-8-10-20-4/h13-15H,5-12H2,1-4H3
InChIKeyIADFOTPXWPHREM-UHFFFAOYSA-N
XLogP3.71
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.71
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-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole?
The IUPAC name of 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole (CID 137432464) is 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole.
What is the SMILES notation for 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole?
The canonical SMILES for 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole is CCC(CC)CC(C)Cn1cc(CCCCOC)nn1.
What is the InChIKey of 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole?
The InChIKey is IADFOTPXWPHREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-5-15(6-2)11-14(3)12-19-13-16(17-18-19)9-7-8-10-20-4/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole?
1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole has a molecular weight of 281.44 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-methylhexyl)-4-(4-methoxybutyl)triazole is sourced from PubChem (CID 137432464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).