4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol

C17H24IN3O2 — CID 162651556

IUPAC4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol
SMILESCCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1
InChIInChI=1S/C17H24IN3O2/c1-3-4-5-6-7-8-14-12-21(20-19-14)11-13-9-17(23-2)16(22)10-15(13)18/h9-10,12,22H,3-8,11H2,1-2H3
InChIKeyUKWMUTHXNYJMDE-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.16
Rot. Bonds9

About 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol

4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol (PubChem CID 162651556) has the molecular formula C17H24IN3O2 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol
PubChem CID162651556
Molecular FormulaC17H24IN3O2
Molecular Weight429.30 g/mol
Exact Mass429.09
IUPAC Name4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol
SMILESCCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1
InChIInChI=1S/C17H24IN3O2/c1-3-4-5-6-7-8-14-12-21(20-19-14)11-13-9-17(23-2)16(22)10-15(13)18/h9-10,12,22H,3-8,11H2,1-2H3
InChIKeyUKWMUTHXNYJMDE-UHFFFAOYSA-N
XLogP4.16
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol?
The IUPAC name of 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol (CID 162651556) is 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol.
What is the SMILES notation for 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol?
The canonical SMILES for 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol is CCCCCCCc1cn(Cc2cc(OC)c(O)cc2I)nn1.
What is the InChIKey of 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol?
The InChIKey is UKWMUTHXNYJMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24IN3O2/c1-3-4-5-6-7-8-14-12-21(20-19-14)11-13-9-17(23-2)16(22)10-15(13)18/h9-10,12,22H,3-8,11H2,1-2H3.
What are the key properties of 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol?
4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol has a molecular weight of 429.30 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptyltriazol-1-yl)methyl]-5-iodo-2-methoxyphenol is sourced from PubChem (CID 162651556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).