(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol

C23H43N3O2 — CID 134847623

IUPAC(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](n2cc(CCC)nn2)[C@@H]1O
InChIInChI=1S/C23H43N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-23(27)21(19-28-22)26-18-20(16-4-2)24-25-26/h18,21-23,27H,3-17,19H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyOYPHAJJLFKSVLT-VABKMULXSA-N
MW393.62 g/mol
LogP5.62
Rot. Bonds16

About (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol

(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol (PubChem CID 134847623) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol
PubChem CID134847623
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol
SMILESCCCCCCCCCCCCCC[C@@H]1OC[C@H](n2cc(CCC)nn2)[C@@H]1O
InChIInChI=1S/C23H43N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-23(27)21(19-28-22)26-18-20(16-4-2)24-25-26/h18,21-23,27H,3-17,19H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyOYPHAJJLFKSVLT-VABKMULXSA-N
XLogP5.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol?
The IUPAC name of (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol (CID 134847623) is (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol?
The canonical SMILES for (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol is CCCCCCCCCCCCCC[C@@H]1OC[C@H](n2cc(CCC)nn2)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol?
The InChIKey is OYPHAJJLFKSVLT-VABKMULXSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-22-23(27)21(19-28-22)26-18-20(16-4-2)24-25-26/h18,21-23,27H,3-17,19H2,1-2H3/t21-,22-,23-/m0/s1.
What are the key properties of (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol?
(2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol has a molecular weight of 393.62 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(4-propyltriazol-1-yl)-2-tetradecyloxolan-3-ol is sourced from PubChem (CID 134847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).