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

C7H11N3O2 — CID 67023033

IUPACmethyl 2-ethyl-5-methyltriazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OC)n1
InChIInChI=1S/C7H11N3O2/c1-4-10-8-5(2)6(9-10)7(11)12-3/h4H2,1-3H3
InChIKeyHRRKHRFMBVVIMS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds2

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

methyl 2-ethyl-5-methyltriazole-4-carboxylate (PubChem CID 67023033) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is methyl 2-ethyl-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-methyltriazole-4-carboxylate
PubChem CID67023033
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Namemethyl 2-ethyl-5-methyltriazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OC)n1
InChIInChI=1S/C7H11N3O2/c1-4-10-8-5(2)6(9-10)7(11)12-3/h4H2,1-3H3
InChIKeyHRRKHRFMBVVIMS-UHFFFAOYSA-N
XLogP0.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-methyltriazole-4-carboxylate?
The IUPAC name of methyl 2-ethyl-5-methyltriazole-4-carboxylate (CID 67023033) is methyl 2-ethyl-5-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-methyltriazole-4-carboxylate is CCn1nc(C)c(C(=O)OC)n1.
What is the InChIKey of methyl 2-ethyl-5-methyltriazole-4-carboxylate?
The InChIKey is HRRKHRFMBVVIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4-10-8-5(2)6(9-10)7(11)12-3/h4H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-methyltriazole-4-carboxylate?
methyl 2-ethyl-5-methyltriazole-4-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 67023033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).