(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone

C20H20N4O2 — CID 95627873

IUPAC(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nn1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C20H20N4O2/c25-20(19-15-24(22-21-19)13-16-7-3-1-4-8-16)23-12-11-18(14-23)26-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/t18-/m1/s1
InChIKeyAESVXLRJSZZLGL-GOSISDBHSA-N
MW348.41 g/mol
LogP2.62
Rot. Bonds5

About (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone

(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone (PubChem CID 95627873) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
PubChem CID95627873
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
SMILESO=C(c1cn(Cc2ccccc2)nn1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C20H20N4O2/c25-20(19-15-24(22-21-19)13-16-7-3-1-4-8-16)23-12-11-18(14-23)26-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/t18-/m1/s1
InChIKeyAESVXLRJSZZLGL-GOSISDBHSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-phenoxypyrrolidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95627869
(1-benzyltriazol-4-yl)-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 71931378
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
(1-benzyltriazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545055
(1-benzyltriazol-4-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623754
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 120746401
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone (CID 95627873) is (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone is O=C(c1cn(Cc2ccccc2)nn1)N1CC[C@@H](Oc2ccccc2)C1.
What is the InChIKey of (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone?
The InChIKey is AESVXLRJSZZLGL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(19-15-24(22-21-19)13-16-7-3-1-4-8-16)23-12-11-18(14-23)26-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/t18-/m1/s1.
What are the key properties of (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone?
(1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 95627873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).