(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol

C16H30N4O3 — CID 73054242

IUPAC(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
SMILESCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1
InChIInChI=1S/C16H30N4O3/c1-2-3-4-5-6-7-8-20-9-13(18-19-20)10-22-12-15-16(21)14(17)11-23-15/h9,14-16,21H,2-8,10-12,17H2,1H3/t14-,15-,16-/m0/s1
InChIKeyQXLKQGMVXXPQKE-JYJNAYRXSA-N
MW326.44 g/mol
LogP1.24
Rot. Bonds11

About (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol

(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol (PubChem CID 73054242) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
PubChem CID73054242
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Name(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol
SMILESCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1
InChIInChI=1S/C16H30N4O3/c1-2-3-4-5-6-7-8-20-9-13(18-19-20)10-22-12-15-16(21)14(17)11-23-15/h9,14-16,21H,2-8,10-12,17H2,1H3/t14-,15-,16-/m0/s1
InChIKeyQXLKQGMVXXPQKE-JYJNAYRXSA-N
XLogP1.24
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol?
The IUPAC name of (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol (CID 73054242) is (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol is CCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1.
What is the InChIKey of (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol?
The InChIKey is QXLKQGMVXXPQKE-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-2-3-4-5-6-7-8-20-9-13(18-19-20)10-22-12-15-16(21)14(17)11-23-15/h9,14-16,21H,2-8,10-12,17H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol?
(2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol has a molecular weight of 326.44 g/mol, XLogP of 1.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-amino-2-[(1-octyltriazol-4-yl)methoxymethyl]oxolan-3-ol is sourced from PubChem (CID 73054242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).