2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid

C7H11N3O4 — CID 166000631

IUPAC2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1nn(CC(=O)O)c(=O)n1C
InChIInChI=1S/C7H11N3O4/c1-9-5(4-14-2)8-10(7(9)13)3-6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyCQILRGHTTDPHFC-UHFFFAOYSA-N
MW201.18 g/mol
LogP-1.19
Rot. Bonds4

About 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid

2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid (PubChem CID 166000631) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid
PubChem CID166000631
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid
SMILESCOCc1nn(CC(=O)O)c(=O)n1C
InChIInChI=1S/C7H11N3O4/c1-9-5(4-14-2)8-10(7(9)13)3-6(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyCQILRGHTTDPHFC-UHFFFAOYSA-N
XLogP-1.19
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid (CID 166000631) is 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid is COCc1nn(CC(=O)O)c(=O)n1C.
What is the InChIKey of 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is CQILRGHTTDPHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-9-5(4-14-2)8-10(7(9)13)3-6(11)12/h3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid?
2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 201.18 g/mol, XLogP of -1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 166000631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).