2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone

C12H20N4O — CID 107062032

IUPAC2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone
SMILESCCCC1(C(=O)Cc2cn(C)nn2)CCNC1
InChIInChI=1S/C12H20N4O/c1-3-4-12(5-6-13-9-12)11(17)7-10-8-16(2)15-14-10/h8,13H,3-7,9H2,1-2H3
InChIKeyTXNNATSTORWIQY-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.71
Rot. Bonds5

About 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone

2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone (PubChem CID 107062032) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone
PubChem CID107062032
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone
SMILESCCCC1(C(=O)Cc2cn(C)nn2)CCNC1
InChIInChI=1S/C12H20N4O/c1-3-4-12(5-6-13-9-12)11(17)7-10-8-16(2)15-14-10/h8,13H,3-7,9H2,1-2H3
InChIKeyTXNNATSTORWIQY-UHFFFAOYSA-N
XLogP0.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone (CID 107062032) is 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone is CCCC1(C(=O)Cc2cn(C)nn2)CCNC1.
What is the InChIKey of 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone?
The InChIKey is TXNNATSTORWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-4-12(5-6-13-9-12)11(17)7-10-8-16(2)15-14-10/h8,13H,3-7,9H2,1-2H3.
What are the key properties of 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone?
2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone has a molecular weight of 236.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 107062032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).