2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid

C8H12N4O4 — CID 61328275

IUPAC2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid
SMILESCn1cnnc1CNC(=O)COCC(=O)O
InChIInChI=1S/C8H12N4O4/c1-12-5-10-11-6(12)2-9-7(13)3-16-4-8(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15)
InChIKeyRPMRNMNHKXXIJV-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.47
Rot. Bonds6

About 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid

2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid (PubChem CID 61328275) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid
PubChem CID61328275
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid
SMILESCn1cnnc1CNC(=O)COCC(=O)O
InChIInChI=1S/C8H12N4O4/c1-12-5-10-11-6(12)2-9-7(13)3-16-4-8(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15)
InChIKeyRPMRNMNHKXXIJV-UHFFFAOYSA-N
XLogP-1.47
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid (CID 61328275) is 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid is Cn1cnnc1CNC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is RPMRNMNHKXXIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-12-5-10-11-6(12)2-9-7(13)3-16-4-8(14)15/h5H,2-4H2,1H3,(H,9,13)(H,14,15).
What are the key properties of 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid?
2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 228.21 g/mol, XLogP of -1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61328275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).