2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid

C14H18N4O4 — CID 72839392

IUPAC2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCOCCc1nc(-c2cccc(COC)n2)n(CC(=O)O)n1
InChIInChI=1S/C14H18N4O4/c1-21-7-6-12-16-14(18(17-12)8-13(19)20)11-5-3-4-10(15-11)9-22-2/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyAECDDWCDPRVYDJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.76
Rot. Bonds8

About 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid

2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 72839392) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID72839392
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid
SMILESCOCCc1nc(-c2cccc(COC)n2)n(CC(=O)O)n1
InChIInChI=1S/C14H18N4O4/c1-21-7-6-12-16-14(18(17-12)8-13(19)20)11-5-3-4-10(15-11)9-22-2/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyAECDDWCDPRVYDJ-UHFFFAOYSA-N
XLogP0.76
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid (CID 72839392) is 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid is COCCc1nc(-c2cccc(COC)n2)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is AECDDWCDPRVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-21-7-6-12-16-14(18(17-12)8-13(19)20)11-5-3-4-10(15-11)9-22-2/h3-5H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid?
2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 306.32 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethyl)-5-[6-(methoxymethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 72839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).