(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C21H23N5O — CID 119538948

IUPAC(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C21H23N5O/c1-22-14-16-12-13-25(15-16)21(27)19-23-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,16,22H,12-15H2,1H3
InChIKeyAGGLHFDJIOUQND-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.62
Rot. Bonds5

About (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119538948) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119538948
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1
InChIInChI=1S/C21H23N5O/c1-22-14-16-12-13-25(15-16)21(27)19-23-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,16,22H,12-15H2,1H3
InChIKeyAGGLHFDJIOUQND-UHFFFAOYSA-N
XLogP2.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538582
(1,5-diphenyl-1,2,4-triazol-3-yl)-(9-thia-3-azabicyclo[4.2.1]nonan-3-yl)methanone
CID 166246859
(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119540836
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 119542389
[4-(cyclohexylmethoxy)piperidin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 146089390
(5-cyclopropyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541281
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 119542238
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542802

Frequently Asked Questions

What is the IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119538948) is (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C1.
What is the InChIKey of (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AGGLHFDJIOUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-22-14-16-12-13-25(15-16)21(27)19-23-20(17-8-4-2-5-9-17)26(24-19)18-10-6-3-7-11-18/h2-11,16,22H,12-15H2,1H3.
What are the key properties of (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 361.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).