1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole

C16H23N3O — CID 12992840

IUPAC1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
SMILESCC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19/h7-11,13H,4-6,12H2,1-3H3
InChIKeyFCCHDNZCRUJULS-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole

1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole (PubChem CID 12992840) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole.

Molecular Properties

Compound Name1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
PubChem CID12992840
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole
SMILESCC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19/h7-11,13H,4-6,12H2,1-3H3
InChIKeyFCCHDNZCRUJULS-UHFFFAOYSA-N
XLogP3.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.48
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The IUPAC name of 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole (CID 12992840) is 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole.
What is the SMILES notation for 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The canonical SMILES for 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole is CC(C)(C)Oc1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
The InChIKey is FCCHDNZCRUJULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2,3)20-15-9-7-14(8-10-15)6-4-5-12-19-13-11-17-18-19/h7-11,13H,4-6,12H2,1-3H3.
What are the key properties of 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole?
1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole has a molecular weight of 273.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]triazole is sourced from PubChem (CID 12992840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).