2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone

C11H18N4O — CID 116580542

IUPAC2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
SMILESCCn1ncnc1CC(=O)C1(C)CCCN1
InChIInChI=1S/C11H18N4O/c1-3-15-10(12-8-14-15)7-9(16)11(2)5-4-6-13-11/h8,13H,3-7H2,1-2H3
InChIKeyMIXJWCPGKHKHIZ-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.55
Rot. Bonds4

About 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone

2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone (PubChem CID 116580542) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
PubChem CID116580542
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
SMILESCCn1ncnc1CC(=O)C1(C)CCCN1
InChIInChI=1S/C11H18N4O/c1-3-15-10(12-8-14-15)7-9(16)11(2)5-4-6-13-11/h8,13H,3-7H2,1-2H3
InChIKeyMIXJWCPGKHKHIZ-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone (CID 116580542) is 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone is CCn1ncnc1CC(=O)C1(C)CCCN1.
What is the InChIKey of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The InChIKey is MIXJWCPGKHKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-3-15-10(12-8-14-15)7-9(16)11(2)5-4-6-13-11/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone has a molecular weight of 222.29 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 116580542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).