1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

C11H16N4O — CID 166428649

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C)nc2C)C1
InChIInChI=1S/C11H16N4O/c1-4-11(16)14-6-5-10(7-14)15-9(3)12-8(2)13-15/h4,10H,1,5-7H2,2-3H3
InChIKeyLLZVEMONSRSXLX-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.85
Rot. Bonds2

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166428649) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166428649
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C)nc2C)C1
InChIInChI=1S/C11H16N4O/c1-4-11(16)14-6-5-10(7-14)15-9(3)12-8(2)13-15/h4,10H,1,5-7H2,2-3H3
InChIKeyLLZVEMONSRSXLX-UHFFFAOYSA-N
XLogP0.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-[(3S)-3-(azetidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 177022778
N-[(1S)-1-cyclopentyl-2-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95736974
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
(2R)-2-cyclopentyloxy-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95768828
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737221
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736942
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95737222
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 126798112
N-[1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]methanesulfonamide
CID 154742605

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 166428649) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C)nc2C)C1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LLZVEMONSRSXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-11(16)14-6-5-10(7-14)15-9(3)12-8(2)13-15/h4,10H,1,5-7H2,2-3H3.
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 220.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166428649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).