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

C14H25N3O2 — CID 79471194

IUPACethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(C(C)(C)C)nn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-8-19-12(18)10(9(2)3)11-15-13(14(4,5)6)16-17(11)7/h9-10H,8H2,1-7H3
InChIKeyXQKSROOGYBNSEU-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.42
Rot. Bonds4

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

ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate (PubChem CID 79471194) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
PubChem CID79471194
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nc(C(C)(C)C)nn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-8-19-12(18)10(9(2)3)11-15-13(14(4,5)6)16-17(11)7/h9-10H,8H2,1-7H3
InChIKeyXQKSROOGYBNSEU-UHFFFAOYSA-N
XLogP2.42
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate (CID 79471194) is ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate is CCOC(=O)C(c1nc(C(C)(C)C)nn1C)C(C)C.
What is the InChIKey of ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The InChIKey is XQKSROOGYBNSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-8-19-12(18)10(9(2)3)11-15-13(14(4,5)6)16-17(11)7/h9-10H,8H2,1-7H3.
What are the key properties of ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate has a molecular weight of 267.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate is sourced from PubChem (CID 79471194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).