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

C7H11N3O3 — CID 63382170

IUPACethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CO)n(C)n1
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)6-8-5(4-11)10(2)9-6/h11H,3-4H2,1-2H3
InChIKeyHVFBJWHGPCLJTR-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.52
Rot. Bonds3

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

ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63382170) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63382170
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(CO)n(C)n1
InChIInChI=1S/C7H11N3O3/c1-3-13-7(12)6-8-5(4-11)10(2)9-6/h11H,3-4H2,1-2H3
InChIKeyHVFBJWHGPCLJTR-UHFFFAOYSA-N
XLogP-0.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate (CID 63382170) is ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(CO)n(C)n1.
What is the InChIKey of ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is HVFBJWHGPCLJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-13-7(12)6-8-5(4-11)10(2)9-6/h11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hydroxymethyl)-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63382170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).