(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide

C16H13N5O2 — CID 41096096

IUPAC(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
SMILESC[C@H](On1nnc2ccccc21)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13N5O2/c1-11(16(22)18-13-8-6-12(10-17)7-9-13)23-21-15-5-3-2-4-14(15)19-20-21/h2-9,11H,1H3,(H,18,22)/t11-/m0/s1
InChIKeyTWSKNAXBISHDAV-NSHDSACASA-N
MW307.31 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide

(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide (PubChem CID 41096096) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
PubChem CID41096096
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide
SMILESC[C@H](On1nnc2ccccc21)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13N5O2/c1-11(16(22)18-13-8-6-12(10-17)7-9-13)23-21-15-5-3-2-4-14(15)19-20-21/h2-9,11H,1H3,(H,18,22)/t11-/m0/s1
InChIKeyTWSKNAXBISHDAV-NSHDSACASA-N
XLogP1.76
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-cyanophenyl)-2-[6-(trifluoromethyl)benzotriazol-1-yl]oxypropanamide
CID 9102658
(2S)-2-(benzotriazol-1-yloxy)-N-(3-chlorophenyl)propanamide
CID 7668539
2-(benzotriazol-1-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17403666
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[benzotriazol-1-yl-(4-cyanophenyl)methyl] acetate
CID 3791886
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783859
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide (CID 41096096) is (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide is C[C@H](On1nnc2ccccc21)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide?
The InChIKey is TWSKNAXBISHDAV-NSHDSACASA-N. The full InChI is InChI=1S/C16H13N5O2/c1-11(16(22)18-13-8-6-12(10-17)7-9-13)23-21-15-5-3-2-4-14(15)19-20-21/h2-9,11H,1H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide?
(2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide has a molecular weight of 307.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzotriazol-1-yloxy)-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 41096096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).