[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone

C20H21N5O — CID 120746401

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c21-18-13-24(12-17(18)16-9-5-2-6-10-16)20(26)19-14-25(23-22-19)11-15-7-3-1-4-8-15/h1-10,14,17-18H,11-13,21H2/t17-,18+/m0/s1
InChIKeyCGQDHDZDXVZZHY-ZWKOTPCHSA-N
MW347.42 g/mol
LogP1.89
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone (PubChem CID 120746401) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone
PubChem CID120746401
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H21N5O/c21-18-13-24(12-17(18)16-9-5-2-6-10-16)20(26)19-14-25(23-22-19)11-15-7-3-1-4-8-15/h1-10,14,17-18H,11-13,21H2/t17-,18+/m0/s1
InChIKeyCGQDHDZDXVZZHY-ZWKOTPCHSA-N
XLogP1.89
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
1-benzyltriazole-4-carbonyl chloride
CID 87720228
(1-benzyltriazol-4-yl)-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 71931378
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(1-benzyltriazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545055
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(azepan-1-ylmethyl)phenyl]methanone
CID 72855149
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone (CID 120746401) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone is N[C@@H]1CN(C(=O)c2cn(Cc3ccccc3)nn2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone?
The InChIKey is CGQDHDZDXVZZHY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21N5O/c21-18-13-24(12-17(18)16-9-5-2-6-10-16)20(26)19-14-25(23-22-19)11-15-7-3-1-4-8-15/h1-10,14,17-18H,11-13,21H2/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-benzyltriazol-4-yl)methanone is sourced from PubChem (CID 120746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).