2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole

C14H18N4 — CID 40557019

IUPAC2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole
SMILESc1ccc2nn([C@H]3CN3C3CCCCC3)nc2c1
InChIInChI=1S/C14H18N4/c1-2-6-11(7-3-1)17-10-14(17)18-15-12-8-4-5-9-13(12)16-18/h4-5,8-9,11,14H,1-3,6-7,10H2/t14-,17?/m0/s1
InChIKeyIIJDHZLBDUWOQR-MBIQTGHCSA-N
MW242.33 g/mol
LogP2.58
Rot. Bonds2

About 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole

2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole (PubChem CID 40557019) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole.

Molecular Properties

Compound Name2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole
PubChem CID40557019
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole
SMILESc1ccc2nn([C@H]3CN3C3CCCCC3)nc2c1
InChIInChI=1S/C14H18N4/c1-2-6-11(7-3-1)17-10-14(17)18-15-12-8-4-5-9-13(12)16-18/h4-5,8-9,11,14H,1-3,6-7,10H2/t14-,17?/m0/s1
InChIKeyIIJDHZLBDUWOQR-MBIQTGHCSA-N
XLogP2.58
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole?
The IUPAC name of 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole (CID 40557019) is 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole.
What is the SMILES notation for 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole?
The canonical SMILES for 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole is c1ccc2nn([C@H]3CN3C3CCCCC3)nc2c1.
What is the InChIKey of 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole?
The InChIKey is IIJDHZLBDUWOQR-MBIQTGHCSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-6-11(7-3-1)17-10-14(17)18-15-12-8-4-5-9-13(12)16-18/h4-5,8-9,11,14H,1-3,6-7,10H2/t14-,17?/m0/s1.
What are the key properties of 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole?
2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole has a molecular weight of 242.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-cyclohexylaziridin-2-yl]benzotriazole is sourced from PubChem (CID 40557019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).