[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone

C16H21N5O — CID 119542475

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(-n3cncn3)cc2C)C1
InChIInChI=1S/C16H21N5O/c1-12-7-14(21-11-18-10-19-21)3-4-15(12)16(22)20-6-5-13(9-20)8-17-2/h3-4,7,10-11,13,17H,5-6,8-9H2,1-2H3
InChIKeyHBKFAWKEKXQEHT-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.26
Rot. Bonds4

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

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 119542475) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID119542475
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(-n3cncn3)cc2C)C1
InChIInChI=1S/C16H21N5O/c1-12-7-14(21-11-18-10-19-21)3-4-15(12)16(22)20-6-5-13(9-20)8-17-2/h3-4,7,10-11,13,17H,5-6,8-9H2,1-2H3
InChIKeyHBKFAWKEKXQEHT-UHFFFAOYSA-N
XLogP1.26
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
(4-hydroxy-2-methylphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 107672010
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119540836
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 119542475) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is CNCC1CCN(C(=O)c2ccc(-n3cncn3)cc2C)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is HBKFAWKEKXQEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-12-7-14(21-11-18-10-19-21)3-4-15(12)16(22)20-6-5-13(9-20)8-17-2/h3-4,7,10-11,13,17H,5-6,8-9H2,1-2H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 299.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 119542475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).