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

C12H21N3O2 — CID 79471184

IUPACethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1C(C)C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-17-12(16)10(8(2)3)11-14-13-7-15(11)9(4)5/h7-10H,6H2,1-5H3
InChIKeyCSXDOXUAANUOJQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.16
Rot. Bonds5

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

ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471184) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate
PubChem CID79471184
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1C(C)C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-6-17-12(16)10(8(2)3)11-14-13-7-15(11)9(4)5/h7-10H,6H2,1-5H3
InChIKeyCSXDOXUAANUOJQ-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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-propan-2-yl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate (CID 79471184) is ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(c1nncn1C(C)C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is CSXDOXUAANUOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-17-12(16)10(8(2)3)11-14-13-7-15(11)9(4)5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate?
ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 2.16, 5 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-propan-2-yl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).