ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate

C10H17N3O2 — CID 79471172

IUPACethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1C)C(C)C
InChIInChI=1S/C10H17N3O2/c1-5-15-10(14)8(7(2)3)9-12-11-6-13(9)4/h6-8H,5H2,1-4H3
InChIKeyRAADUEVCAXQWFF-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds4

About ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate

ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471172) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79471172
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1C)C(C)C
InChIInChI=1S/C10H17N3O2/c1-5-15-10(14)8(7(2)3)9-12-11-6-13(9)4/h6-8H,5H2,1-4H3
InChIKeyRAADUEVCAXQWFF-UHFFFAOYSA-N
XLogP1.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate (CID 79471172) is ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(c1nncn1C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is RAADUEVCAXQWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-5-15-10(14)8(7(2)3)9-12-11-6-13(9)4/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate?
ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).