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

C12H21N3O2 — CID 79471212

IUPACethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(C)(C)c1nnc(C)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-7-17-11(16)12(5,6)10-14-13-9(4)15(10)8(2)3/h8H,7H2,1-6H3
InChIKeyKVVDDTIQHRWYMV-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.01
Rot. Bonds4

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

ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate (PubChem CID 79471212) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate
PubChem CID79471212
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)C(C)(C)c1nnc(C)n1C(C)C
InChIInChI=1S/C12H21N3O2/c1-7-17-11(16)12(5,6)10-14-13-9(4)15(10)8(2)3/h8H,7H2,1-6H3
InChIKeyKVVDDTIQHRWYMV-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate (CID 79471212) is ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)C(C)(C)c1nnc(C)n1C(C)C.
What is the InChIKey of ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is KVVDDTIQHRWYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7-17-11(16)12(5,6)10-14-13-9(4)15(10)8(2)3/h8H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate?
ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 239.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 79471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).