methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate

C10H13BrN4O3 — CID 168503999

IUPACmethyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(N2CC(CBr)CC2=O)n[nH]1
InChIInChI=1S/C10H13BrN4O3/c1-18-9(17)3-7-12-10(14-13-7)15-5-6(4-11)2-8(15)16/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyXKUDXJANMCWFRK-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.27
Rot. Bonds4

About methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate

methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 168503999) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID168503999
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Namemethyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(N2CC(CBr)CC2=O)n[nH]1
InChIInChI=1S/C10H13BrN4O3/c1-18-9(17)3-7-12-10(14-13-7)15-5-6(4-11)2-8(15)16/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyXKUDXJANMCWFRK-UHFFFAOYSA-N
XLogP0.27
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]acetic acid
CID 168695524
4-(bromomethyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 168506409
4-(bromomethyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168504278
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168509602
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662270
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168504073
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
3-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168658529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate (CID 168503999) is methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate is COC(=O)Cc1nc(N2CC(CBr)CC2=O)n[nH]1.
What is the InChIKey of methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is XKUDXJANMCWFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-18-9(17)3-7-12-10(14-13-7)15-5-6(4-11)2-8(15)16/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate?
methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 317.14 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 168503999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).