1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole

C18H20N4O — CID 10828628

IUPAC1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole
SMILESCC(C)(C)[C@@]1([C@H](c2cccnc2)n2nnc3ccccc32)CO1
InChIInChI=1S/C18H20N4O/c1-17(2,3)18(12-23-18)16(13-7-6-10-19-11-13)22-15-9-5-4-8-14(15)20-21-22/h4-11,16H,12H2,1-3H3/t16-,18-/m0/s1
InChIKeyYNQWBCHCPLBSGA-WMZOPIPTSA-N
MW308.38 g/mol
LogP3.23
Rot. Bonds3

About 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole

1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole (PubChem CID 10828628) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole
PubChem CID10828628
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole
SMILESCC(C)(C)[C@@]1([C@H](c2cccnc2)n2nnc3ccccc32)CO1
InChIInChI=1S/C18H20N4O/c1-17(2,3)18(12-23-18)16(13-7-6-10-19-11-13)22-15-9-5-4-8-14(15)20-21-22/h4-11,16H,12H2,1-3H3/t16-,18-/m0/s1
InChIKeyYNQWBCHCPLBSGA-WMZOPIPTSA-N
XLogP3.23
TPSA56.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole?
The IUPAC name of 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole (CID 10828628) is 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole.
What is the SMILES notation for 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole?
The canonical SMILES for 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole is CC(C)(C)[C@@]1([C@H](c2cccnc2)n2nnc3ccccc32)CO1.
What is the InChIKey of 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole?
The InChIKey is YNQWBCHCPLBSGA-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H20N4O/c1-17(2,3)18(12-23-18)16(13-7-6-10-19-11-13)22-15-9-5-4-8-14(15)20-21-22/h4-11,16H,12H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole?
1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole has a molecular weight of 308.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[(2R)-2-tert-butyloxiran-2-yl]-pyridin-3-ylmethyl]benzotriazole is sourced from PubChem (CID 10828628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).