3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid

C8H9ClN4O3 — CID 168509602

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C8H9ClN4O3/c9-2-4-1-5(14)13(3-4)8-10-6(7(15)16)11-12-8/h4H,1-3H2,(H,15,16)(H,10,11,12)
InChIKeyLKIWBYMUKRJMGQ-UHFFFAOYSA-N
MW244.64 g/mol
LogP0.09
Rot. Bonds3

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 168509602) has the molecular formula C8H9ClN4O3 and a molecular weight of 244.64 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID168509602
Molecular FormulaC8H9ClN4O3
Molecular Weight244.64 g/mol
Exact Mass244.04
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N2CC(CCl)CC2=O)n[nH]1
InChIInChI=1S/C8H9ClN4O3/c9-2-4-1-5(14)13(3-4)8-10-6(7(15)16)11-12-8/h4H,1-3H2,(H,15,16)(H,10,11,12)
InChIKeyLKIWBYMUKRJMGQ-UHFFFAOYSA-N
XLogP0.09
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168658529
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
4-(chloromethyl)-1-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)pyrrolidin-2-one
CID 168509572
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 168503999
4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 168506409
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 168509177
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
4-(chloromethyl)-1-(5-chloroquinazolin-2-yl)pyrrolidin-2-one
CID 168509673
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507411

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid (CID 168509602) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(N2CC(CCl)CC2=O)n[nH]1.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is LKIWBYMUKRJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O3/c9-2-4-1-5(14)13(3-4)8-10-6(7(15)16)11-12-8/h4H,1-3H2,(H,15,16)(H,10,11,12).
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 244.64 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 168509602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).