2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol

C15H16ClN3O — CID 123525545

IUPAC2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
SMILESC=CC=Cc1nn(-c2cc(C)cc(CCl)c2O)nc1C
InChIInChI=1S/C15H16ClN3O/c1-4-5-6-13-11(3)17-19(18-13)14-8-10(2)7-12(9-16)15(14)20/h4-8,20H,1,9H2,2-3H3
InChIKeyWKZXLLNOSJFZCW-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.53
Rot. Bonds4

About 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol

2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol (PubChem CID 123525545) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
PubChem CID123525545
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
SMILESC=CC=Cc1nn(-c2cc(C)cc(CCl)c2O)nc1C
InChIInChI=1S/C15H16ClN3O/c1-4-5-6-13-11(3)17-19(18-13)14-8-10(2)7-12(9-16)15(14)20/h4-8,20H,1,9H2,2-3H3
InChIKeyWKZXLLNOSJFZCW-UHFFFAOYSA-N
XLogP3.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The IUPAC name of 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol (CID 123525545) is 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol.
What is the SMILES notation for 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The canonical SMILES for 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol is C=CC=Cc1nn(-c2cc(C)cc(CCl)c2O)nc1C.
What is the InChIKey of 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
The InChIKey is WKZXLLNOSJFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-4-5-6-13-11(3)17-19(18-13)14-8-10(2)7-12(9-16)15(14)20/h4-8,20H,1,9H2,2-3H3.
What are the key properties of 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol?
2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol has a molecular weight of 289.77 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol is sourced from PubChem (CID 123525545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).