trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide

C26H21N5O — CID 11825927

IUPACtrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H21N5O/c27-30-29-25(32)23-16-22(23)24-17-31(18-28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2/t22-,23-/m1/s1
InChIKeyBOSCWQDHBZDOIM-DHIUTWEWSA-N
MW419.49 g/mol
LogP5.66
Rot. Bonds6

About trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide

trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide (PubChem CID 11825927) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide
PubChem CID11825927
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Nametrans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide
SMILES[N-]=[N+]=NC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H21N5O/c27-30-29-25(32)23-16-22(23)24-17-31(18-28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2/t22-,23-/m1/s1
InChIKeyBOSCWQDHBZDOIM-DHIUTWEWSA-N
XLogP5.66
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide?
The IUPAC name of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide (CID 11825927) is trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide.
What is the SMILES notation for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide?
The canonical SMILES for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide is [N-]=[N+]=NC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide?
The InChIKey is BOSCWQDHBZDOIM-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H21N5O/c27-30-29-25(32)23-16-22(23)24-17-31(18-28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2/t22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide?
trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide has a molecular weight of 419.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carbonyl azide is sourced from PubChem (CID 11825927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).