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

C6H9N3O2 — CID 19778898

IUPACethyl 1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C)n1
InChIInChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4-9(2)8-5/h4H,3H2,1-2H3
InChIKeyOTTWHLNWDVJKAB-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.01
Rot. Bonds2

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

ethyl 1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 19778898) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is ethyl 1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID19778898
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Nameethyl 1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1ncn(C)n1
InChIInChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4-9(2)8-5/h4H,3H2,1-2H3
InChIKeyOTTWHLNWDVJKAB-UHFFFAOYSA-N
XLogP-0.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-1,2,4-triazole-3-carboxylate (CID 19778898) is ethyl 1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1ncn(C)n1.
What is the InChIKey of ethyl 1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is OTTWHLNWDVJKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4-9(2)8-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 155.16 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 19778898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).