ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate

C6H9N3O3 — CID 63381557

IUPACethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CO)n1
InChIInChI=1S/C6H9N3O3/c1-2-12-6(11)5-7-4(3-10)8-9-5/h10H,2-3H2,1H3,(H,7,8,9)
InChIKeyNTZLFUNKQLLFRM-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.53
Rot. Bonds3

About ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381557) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381557
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CO)n1
InChIInChI=1S/C6H9N3O3/c1-2-12-6(11)5-7-4(3-10)8-9-5/h10H,2-3H2,1H3,(H,7,8,9)
InChIKeyNTZLFUNKQLLFRM-UHFFFAOYSA-N
XLogP-0.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate (CID 63381557) is ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CO)n1.
What is the InChIKey of ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is NTZLFUNKQLLFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-12-6(11)5-7-4(3-10)8-9-5/h10H,2-3H2,1H3,(H,7,8,9).
What are the key properties of ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).