2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone

C11H18N4O — CID 116568448

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCNC1
InChIInChI=1S/C11H18N4O/c1-8(2)15-11(13-7-14-15)5-10(16)9-3-4-12-6-9/h7-9,12H,3-6H2,1-2H3
InChIKeyOYTZXFKTEVFQOI-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.58
Rot. Bonds4

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone (PubChem CID 116568448) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
PubChem CID116568448
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCNC1
InChIInChI=1S/C11H18N4O/c1-8(2)15-11(13-7-14-15)5-10(16)9-3-4-12-6-9/h7-9,12H,3-6H2,1-2H3
InChIKeyOYTZXFKTEVFQOI-UHFFFAOYSA-N
XLogP0.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
4-[1-fluoro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 112563844
4-(cyclopropylamino)-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116559456
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
(2-propan-2-ylpyrazol-3-yl)-pyrrolidin-3-ylmethanone
CID 84734168
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-(1-methylpyrazol-4-yl)-1-pyrrolidin-3-ylpropan-1-one
CID 103023696
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 79087545
2-methyl-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 106780031
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 112574857
2-(1-methylimidazol-2-yl)-1-piperidin-3-ylethanone
CID 116548056

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone (CID 116568448) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone is CC(C)n1ncnc1CC(=O)C1CCNC1.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone?
The InChIKey is OYTZXFKTEVFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-8(2)15-11(13-7-14-15)5-10(16)9-3-4-12-6-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone has a molecular weight of 222.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone is sourced from PubChem (CID 116568448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).