1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

C16H21N5O — CID 124595415

IUPAC1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESNC[C@H]1CCCN1C(=O)CCc1nncn1-c1ccccc1
InChIInChI=1S/C16H21N5O/c17-11-14-7-4-10-20(14)16(22)9-8-15-19-18-12-21(15)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11,17H2/t14-/m1/s1
InChIKeyJKLLJKJFQWUMOQ-CQSZACIVSA-N
MW299.38 g/mol
LogP1.15
Rot. Bonds5

About 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 124595415) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID124595415
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
SMILESNC[C@H]1CCCN1C(=O)CCc1nncn1-c1ccccc1
InChIInChI=1S/C16H21N5O/c17-11-14-7-4-10-20(14)16(22)9-8-15-19-18-12-21(15)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11,17H2/t14-/m1/s1
InChIKeyJKLLJKJFQWUMOQ-CQSZACIVSA-N
XLogP1.15
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124594058
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1-phenylbenzimidazol-2-yl)propan-1-one;hydrochloride
CID 119630899
2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 155881681
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592278
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592280
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one;hydrochloride
CID 119633834
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
N-[(2-hydroxycyclopentyl)methyl]-3-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 111471250
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one (CID 124595415) is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is NC[C@H]1CCCN1C(=O)CCc1nncn1-c1ccccc1.
What is the InChIKey of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is JKLLJKJFQWUMOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21N5O/c17-11-14-7-4-10-20(14)16(22)9-8-15-19-18-12-21(15)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11,17H2/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 299.38 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 124595415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).