3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one

C12H20N4O3 — CID 66213948

IUPAC3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCCOC(OCC)c1cn(C2CCN(C)C2=O)nn1
InChIInChI=1S/C12H20N4O3/c1-4-18-12(19-5-2)9-8-16(14-13-9)10-6-7-15(3)11(10)17/h8,10,12H,4-7H2,1-3H3
InChIKeySPAKXJBDBPIRLA-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.75
Rot. Bonds6

About 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one

3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 66213948) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID66213948
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCCOC(OCC)c1cn(C2CCN(C)C2=O)nn1
InChIInChI=1S/C12H20N4O3/c1-4-18-12(19-5-2)9-8-16(14-13-9)10-6-7-15(3)11(10)17/h8,10,12H,4-7H2,1-3H3
InChIKeySPAKXJBDBPIRLA-UHFFFAOYSA-N
XLogP0.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one (CID 66213948) is 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one is CCOC(OCC)c1cn(C2CCN(C)C2=O)nn1.
What is the InChIKey of 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is SPAKXJBDBPIRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-18-12(19-5-2)9-8-16(14-13-9)10-6-7-15(3)11(10)17/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one?
3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 268.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethoxymethyl)triazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 66213948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).