methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate

C14H22N6O4 — CID 67023037

IUPACmethyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OC)n1.CCn1nnc(C)c1C(=O)OC
InChIInChI=1S/2C7H11N3O2/c1-4-10-6(7(11)12-3)5(2)8-9-10;1-4-10-8-5(2)6(9-10)7(11)12-3/h2*4H2,1-3H3
InChIKeySSQPCHKNLREQCQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate

methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate (PubChem CID 67023037) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate
PubChem CID67023037
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OC)n1.CCn1nnc(C)c1C(=O)OC
InChIInChI=1S/2C7H11N3O2/c1-4-10-6(7(11)12-3)5(2)8-9-10;1-4-10-8-5(2)6(9-10)7(11)12-3/h2*4H2,1-3H3
InChIKeySSQPCHKNLREQCQ-UHFFFAOYSA-N
XLogP0.79
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate (CID 67023037) is methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate is CCn1nc(C)c(C(=O)OC)n1.CCn1nnc(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate?
The InChIKey is SSQPCHKNLREQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11N3O2/c1-4-10-6(7(11)12-3)5(2)8-9-10;1-4-10-8-5(2)6(9-10)7(11)12-3/h2*4H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate?
methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-methyltriazole-4-carboxylate;methyl 3-ethyl-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 67023037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).