[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

C21H24ClN5O — CID 120750171

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2nnc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C)c1.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-14-7-6-10-17(11-14)26-15(2)20(23-24-26)21(27)25-12-18(19(22)13-25)16-8-4-3-5-9-16;/h3-11,18-19H,12-13,22H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyPCTJXPQZSNHPET-GRTNUQQKSA-N
MW397.91 g/mol
LogP2.87
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 120750171) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID120750171
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2nnc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C)c1.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-14-7-6-10-17(11-14)26-15(2)20(23-24-26)21(27)25-12-18(19(22)13-25)16-8-4-3-5-9-16;/h3-11,18-19H,12-13,22H2,1-2H3;1H/t18-,19+;/m0./s1
InChIKeyPCTJXPQZSNHPET-GRTNUQQKSA-N
XLogP2.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120745808
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
CID 120746298
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120749859
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 120750171) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1cccc(-n2nnc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C)c1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is PCTJXPQZSNHPET-GRTNUQQKSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c1-14-7-6-10-17(11-14)26-15(2)20(23-24-26)21(27)25-12-18(19(22)13-25)16-8-4-3-5-9-16;/h3-11,18-19H,12-13,22H2,1-2H3;1H/t18-,19+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 2.87, 3 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]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).