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

C13H23N3O2 — CID 79471192

IUPACethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CC)nn1C
InChIInChI=1S/C13H23N3O2/c1-6-11-14-12(16(5)15-11)10(8-9(3)4)13(17)18-7-2/h9-10H,6-8H2,1-5H3
InChIKeyHNLNNRHONQLMRZ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.07
Rot. Bonds6

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

ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate (PubChem CID 79471192) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate
PubChem CID79471192
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc(CC)nn1C
InChIInChI=1S/C13H23N3O2/c1-6-11-14-12(16(5)15-11)10(8-9(3)4)13(17)18-7-2/h9-10H,6-8H2,1-5H3
InChIKeyHNLNNRHONQLMRZ-UHFFFAOYSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.07
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)-4-methylpentanoate?
The IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate (CID 79471192) is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1nc(CC)nn1C.
What is the InChIKey of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The InChIKey is HNLNNRHONQLMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-11-14-12(16(5)15-11)10(8-9(3)4)13(17)18-7-2/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate has a molecular weight of 253.35 g/mol, XLogP of 2.07, 6 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)-4-methylpentanoate is sourced from PubChem (CID 79471192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).