3-methoxy-1H-1,2,4-triazole-5-carboxylic acid

C4H5N3O3 — CID 67294569

IUPAC3-methoxy-1H-1,2,4-triazole-5-carboxylic acid
SMILESCOc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H5N3O3/c1-10-4-5-2(3(8)9)6-7-4/h1H3,(H,8,9)(H,5,6,7)
InChIKeyBTZYHPRHXJYSMJ-UHFFFAOYSA-N
MW143.10 g/mol
LogP-0.49
Rot. Bonds2

About 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid

3-methoxy-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 67294569) has the molecular formula C4H5N3O3 and a molecular weight of 143.10 g/mol. Its IUPAC name is 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID67294569
Molecular FormulaC4H5N3O3
Molecular Weight143.10 g/mol
Exact Mass143.03
IUPAC Name3-methoxy-1H-1,2,4-triazole-5-carboxylic acid
SMILESCOc1n[nH]c(C(=O)O)n1
InChIInChI=1S/C4H5N3O3/c1-10-4-5-2(3(8)9)6-7-4/h1H3,(H,8,9)(H,5,6,7)
InChIKeyBTZYHPRHXJYSMJ-UHFFFAOYSA-N
XLogP-0.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid (CID 67294569) is 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid is COc1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is BTZYHPRHXJYSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O3/c1-10-4-5-2(3(8)9)6-7-4/h1H3,(H,8,9)(H,5,6,7).
What are the key properties of 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid?
3-methoxy-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 143.10 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 67294569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).