1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone

C17H23N5O — CID 119540826

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
SMILESCNCC1CCN(C(=O)Cc2nnn(-c3ccccc3)c2C)C1
InChIInChI=1S/C17H23N5O/c1-13-16(19-20-22(13)15-6-4-3-5-7-15)10-17(23)21-9-8-14(12-21)11-18-2/h3-7,14,18H,8-12H2,1-2H3
InChIKeyQYKBPDLLMHXVNA-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.19
Rot. Bonds5

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone (PubChem CID 119540826) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
PubChem CID119540826
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
SMILESCNCC1CCN(C(=O)Cc2nnn(-c3ccccc3)c2C)C1
InChIInChI=1S/C17H23N5O/c1-13-16(19-20-22(13)15-6-4-3-5-7-15)10-17(23)21-9-8-14(12-21)11-18-2/h3-7,14,18H,8-12H2,1-2H3
InChIKeyQYKBPDLLMHXVNA-UHFFFAOYSA-N
XLogP1.19
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
2-[(2R)-4-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125132186
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538582
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119541842
(1,5-diphenyl-1,2,4-triazol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538948
3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119259005
(5-cyclopropyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541281
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 124612859
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 63263153
cis-(1R,3S)-3-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678634

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone (CID 119540826) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone is CNCC1CCN(C(=O)Cc2nnn(-c3ccccc3)c2C)C1.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
The InChIKey is QYKBPDLLMHXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-13-16(19-20-22(13)15-6-4-3-5-7-15)10-17(23)21-9-8-14(12-21)11-18-2/h3-7,14,18H,8-12H2,1-2H3.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone has a molecular weight of 313.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 119540826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).