1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile

C24H44N4O2 — CID 163584838

IUPAC1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)n1cc(C#N)nn1
InChIInChI=1S/C24H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-22-24(21-29)28-20-23(19-25)26-27-28/h20,24,29H,2-18,21-22H2,1H3/t24-/m0/s1
InChIKeyCGBGTVVEQXBIQU-DEOSSOPVSA-N
MW420.64 g/mol
LogP5.96
Rot. Bonds21

About 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile

1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile (PubChem CID 163584838) has the molecular formula C24H44N4O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
PubChem CID163584838
Molecular FormulaC24H44N4O2
Molecular Weight420.64 g/mol
Exact Mass420.35
IUPAC Name1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)n1cc(C#N)nn1
InChIInChI=1S/C24H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-22-24(21-29)28-20-23(19-25)26-27-28/h20,24,29H,2-18,21-22H2,1H3/t24-/m0/s1
InChIKeyCGBGTVVEQXBIQU-DEOSSOPVSA-N
XLogP5.96
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-3-octadecoxypropan-2-yl)pyrrole-2,5-diol
CID 54304810
2-chloro-3-octadecoxypropan-1-ol
CID 71347579
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]isoindole-1,3-dione
CID 163260011
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile
CID 163259896
2-(decoxymethyl)propane-1,3-diol
CID 138675067
2-methyl-3-undecoxypropan-1-ol
CID 138675065
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
hexadecyl 1-[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yl]triazole-4-carboxylate
CID 102044763
(2R)-2-(hexadecoxymethyl)butan-1-ol
CID 134215286
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile (CID 163584838) is 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile is CCCCCCCCCCCCCCCCCCOC[C@H](CO)n1cc(C#N)nn1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile?
The InChIKey is CGBGTVVEQXBIQU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-22-24(21-29)28-20-23(19-25)26-27-28/h20,24,29H,2-18,21-22H2,1H3/t24-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile?
1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile has a molecular weight of 420.64 g/mol, XLogP of 5.96, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]triazole-4-carbonitrile is sourced from PubChem (CID 163584838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).