ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate

C12H21N3O2 — CID 79471191

IUPACethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(CC)nn1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-9-13-11(15(5)14-9)10(8(3)4)12(16)17-7-2/h8,10H,6-7H2,1-5H3
InChIKeyBFTTYECDULRIDR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate

ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate (PubChem CID 79471191) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
PubChem CID79471191
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(CC)nn1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-9-13-11(15(5)14-9)10(8(3)4)12(16)17-7-2/h8,10H,6-7H2,1-5H3
InChIKeyBFTTYECDULRIDR-UHFFFAOYSA-N
XLogP1.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate (CID 79471191) is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate is CCOC(=O)C(c1nc(CC)nn1C)C(C)C.
What is the InChIKey of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The InChIKey is BFTTYECDULRIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-9-13-11(15(5)14-9)10(8(3)4)12(16)17-7-2/h8,10H,6-7H2,1-5H3.
What are the key properties of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate has a molecular weight of 239.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate is sourced from PubChem (CID 79471191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).