2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone

C19H17N7O — CID 91624960

IUPAC2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17N7O/c27-19(13-26-18-9-5-4-8-16(18)20-23-26)24-10-15(11-24)25-12-17(21-22-25)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2
InChIKeyBUXIZJXDBAJTQH-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.77
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone (PubChem CID 91624960) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
PubChem CID91624960
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H17N7O/c27-19(13-26-18-9-5-4-8-16(18)20-23-26)24-10-15(11-24)25-12-17(21-22-25)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2
InChIKeyBUXIZJXDBAJTQH-UHFFFAOYSA-N
XLogP1.77
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 75473448
N-[2-oxo-2-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethyl]benzamide
CID 75473398
1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 75473418
N-ethyl-4-oxo-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]butanamide
CID 146131664
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630
2-(benzimidazol-1-yl)-1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]ethanone
CID 121190056
2-[(2S)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342629
[(3S)-oxolan-3-yl]-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 97342620
(1-methylpyrrol-2-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 75473419
3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
CID 91624936
[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-thiophen-3-ylmethanone
CID 86264982

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone (CID 91624960) is 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone is O=C(Cn1nnc2ccccc21)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
The InChIKey is BUXIZJXDBAJTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c27-19(13-26-18-9-5-4-8-16(18)20-23-26)24-10-15(11-24)25-12-17(21-22-25)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone has a molecular weight of 359.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 91624960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).