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

C9H15N3O2 — CID 79471366

IUPACethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1ncnn1C
InChIInChI=1S/C9H15N3O2/c1-4-7(9(13)14-5-2)8-10-6-11-12(8)3/h6-7H,4-5H2,1-3H3
InChIKeyZJQSCQBDQOLXOI-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.87
Rot. Bonds4

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

ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471366) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79471366
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Nameethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1ncnn1C
InChIInChI=1S/C9H15N3O2/c1-4-7(9(13)14-5-2)8-10-6-11-12(8)3/h6-7H,4-5H2,1-3H3
InChIKeyZJQSCQBDQOLXOI-UHFFFAOYSA-N
XLogP0.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate (CID 79471366) is ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)c1ncnn1C.
What is the InChIKey of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is ZJQSCQBDQOLXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-4-7(9(13)14-5-2)8-10-6-11-12(8)3/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate?
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 197.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).