[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate

C16H20N6O2 — CID 156599308

IUPAC[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](Cc1cn(Cc2ccccc2)nn1)N=[N+]=[N-]
InChIInChI=1S/C16H20N6O2/c1-12(2)16(23)24-11-15(18-20-17)8-14-10-22(21-19-14)9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3/t15-/m0/s1
InChIKeyOSSIEQGURGVHAD-HNNXBMFYSA-N
MW328.38 g/mol
LogP2.75
Rot. Bonds8

About [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate

[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate (PubChem CID 156599308) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate
PubChem CID156599308
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H](Cc1cn(Cc2ccccc2)nn1)N=[N+]=[N-]
InChIInChI=1S/C16H20N6O2/c1-12(2)16(23)24-11-15(18-20-17)8-14-10-22(21-19-14)9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3/t15-/m0/s1
InChIKeyOSSIEQGURGVHAD-HNNXBMFYSA-N
XLogP2.75
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate?
The IUPAC name of [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate (CID 156599308) is [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate is CC(C)C(=O)OC[C@H](Cc1cn(Cc2ccccc2)nn1)N=[N+]=[N-].
What is the InChIKey of [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate?
The InChIKey is OSSIEQGURGVHAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12(2)16(23)24-11-15(18-20-17)8-14-10-22(21-19-14)9-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate?
[(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate has a molecular weight of 328.38 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-azido-3-(1-benzyltriazol-4-yl)propyl] 2-methylpropanoate is sourced from PubChem (CID 156599308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).