2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone

C17H16N4O — CID 24658228

IUPAC2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC1c1ccccc1
InChIInChI=1S/C17H16N4O/c22-17(13-8-9-14-15(11-13)19-20-18-14)21-10-4-7-16(21)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,18,19,20)
InChIKeyXEQUWMWUIUAOHI-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.94
Rot. Bonds2

About 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone

2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone (PubChem CID 24658228) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
PubChem CID24658228
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCCC1c1ccccc1
InChIInChI=1S/C17H16N4O/c22-17(13-8-9-14-15(11-13)19-20-18-14)21-10-4-7-16(21)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,18,19,20)
InChIKeyXEQUWMWUIUAOHI-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 124994429
(2-chloroquinolin-6-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 55731293
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146
(3-bromophenyl)-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 41264423
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
(2-fluoro-4-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 61294927
3-[[3-(2-phenylpyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 47019593

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone (CID 24658228) is 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone is O=C(c1ccc2n[nH]nc2c1)N1CCCC1c1ccccc1.
What is the InChIKey of 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone?
The InChIKey is XEQUWMWUIUAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c22-17(13-8-9-14-15(11-13)19-20-18-14)21-10-4-7-16(21)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2,(H,18,19,20).
What are the key properties of 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone?
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 24658228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).