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

C11H19N3O2 — CID 79471173

IUPACethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)9(6-8(2)3)10-13-12-7-14(10)4/h7-9H,5-6H2,1-4H3
InChIKeyKTKHRZCESRMBEN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.51
Rot. Bonds5

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

ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 79471173) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate
PubChem CID79471173
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)9(6-8(2)3)10-13-12-7-14(10)4/h7-9H,5-6H2,1-4H3
InChIKeyKTKHRZCESRMBEN-UHFFFAOYSA-N
XLogP1.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate (CID 79471173) is ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate is CCOC(=O)C(CC(C)C)c1nncn1C.
What is the InChIKey of ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is KTKHRZCESRMBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-16-11(15)9(6-8(2)3)10-13-12-7-14(10)4/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate?
ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 225.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 79471173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).