3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol

C17H32IN3O — CID 122187946

IUPAC3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CCCCCCCCCCCCI)nn1
InChIInChI=1S/C17H32IN3O/c18-13-9-7-5-3-1-2-4-6-8-10-14-21-16-17(19-20-21)12-11-15-22/h16,22H,1-15H2
InChIKeyWTIKILIGBDXIMG-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.54
Rot. Bonds15

About 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol

3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol (PubChem CID 122187946) has the molecular formula C17H32IN3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol
PubChem CID122187946
Molecular FormulaC17H32IN3O
Molecular Weight421.37 g/mol
Exact Mass421.16
IUPAC Name3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CCCCCCCCCCCCI)nn1
InChIInChI=1S/C17H32IN3O/c18-13-9-7-5-3-1-2-4-6-8-10-14-21-16-17(19-20-21)12-11-15-22/h16,22H,1-15H2
InChIKeyWTIKILIGBDXIMG-UHFFFAOYSA-N
XLogP4.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol (CID 122187946) is 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol is OCCCc1cn(CCCCCCCCCCCCI)nn1.
What is the InChIKey of 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol?
The InChIKey is WTIKILIGBDXIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32IN3O/c18-13-9-7-5-3-1-2-4-6-8-10-14-21-16-17(19-20-21)12-11-15-22/h16,22H,1-15H2.
What are the key properties of 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol?
3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol has a molecular weight of 421.37 g/mol, XLogP of 4.54, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(12-iodododecyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 122187946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).