2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid

C9H12N4O3 — CID 107461300

IUPAC2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid
SMILESCN1CCC(n2cc(CC(=O)O)nn2)C1=O
InChIInChI=1S/C9H12N4O3/c1-12-3-2-7(9(12)16)13-5-6(10-11-13)4-8(14)15/h5,7H,2-4H2,1H3,(H,14,15)
InChIKeyWWJJRNVCNZTCBC-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.69
Rot. Bonds3

About 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid

2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid (PubChem CID 107461300) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid
PubChem CID107461300
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid
SMILESCN1CCC(n2cc(CC(=O)O)nn2)C1=O
InChIInChI=1S/C9H12N4O3/c1-12-3-2-7(9(12)16)13-5-6(10-11-13)4-8(14)15/h5,7H,2-4H2,1H3,(H,14,15)
InChIKeyWWJJRNVCNZTCBC-UHFFFAOYSA-N
XLogP-0.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid (CID 107461300) is 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid is CN1CCC(n2cc(CC(=O)O)nn2)C1=O.
What is the InChIKey of 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid?
The InChIKey is WWJJRNVCNZTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-12-3-2-7(9(12)16)13-5-6(10-11-13)4-8(14)15/h5,7H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid?
2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid has a molecular weight of 224.22 g/mol, XLogP of -0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-2-oxopyrrolidin-3-yl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).