ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate

C6H9N3O2 — CID 10464537

IUPACethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4(2)8-9-5/h3H2,1-2H3,(H,7,8,9)
InChIKeyTXHKICGVVGEHBN-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.29
Rot. Bonds2

About ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 10464537) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID10464537
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Nameethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C)n1
InChIInChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4(2)8-9-5/h3H2,1-2H3,(H,7,8,9)
InChIKeyTXHKICGVVGEHBN-UHFFFAOYSA-N
XLogP0.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate (CID 10464537) is ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C)n1.
What is the InChIKey of ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is TXHKICGVVGEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4(2)8-9-5/h3H2,1-2H3,(H,7,8,9).
What are the key properties of ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 155.16 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 10464537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).