2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

C20H20N4O2 — CID 99986488

IUPAC2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H20N4O2/c25-20(15-26-18-9-5-2-6-10-18)23-12-11-17(13-23)24-14-19(21-22-24)16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/t17-/m0/s1
InChIKeyJTYRSSSWZKJUJX-KRWDZBQOSA-N
MW348.41 g/mol
LogP2.80
Rot. Bonds5

About 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone

2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 99986488) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID99986488
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H20N4O2/c25-20(15-26-18-9-5-2-6-10-18)23-12-11-17(13-23)24-14-19(21-22-24)16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/t17-/m0/s1
InChIKeyJTYRSSSWZKJUJX-KRWDZBQOSA-N
XLogP2.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
4-[3-(4-Phenyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118723994
4-[3-(4-Hexyltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118724251
4-[3-(4-Pyridin-3-yltriazol-1-yl)propyl]-1,4-benzoxazin-3-one
CID 118724253
4-[(1-Benzyltriazol-4-yl)methyl]-7-fluoro-1,4-benzoxazin-3-one
CID 137654143
[4-(4-phenoxyphenyl)triazol-1-yl]-[(6R)-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 145990805
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
CID 1224540
N-benzyl-N-methyl-2-[5-(phenoxymethyl)-4-phenyltriazol-1-yl]acetamide
CID 49786914
4-[3-[4-(4-Methylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
CID 118723995
4-[3-[4-(4-Pentylphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
CID 118723996
4-[3-[4-(4-Methoxyphenyl)triazol-1-yl]propyl]-1,4-benzoxazin-3-one
CID 118724250
4-[(1-Benzyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164616922

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone (CID 99986488) is 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is O=C(COc1ccccc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JTYRSSSWZKJUJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(15-26-18-9-5-2-6-10-18)23-12-11-17(13-23)24-14-19(21-22-24)16-7-3-1-4-8-16/h1-10,14,17H,11-13,15H2/t17-/m0/s1.
What are the key properties of 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone?
2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99986488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).