ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate

C10H17N3O2 — CID 79471464

IUPACethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc(C)nn1C
InChIInChI=1S/C10H17N3O2/c1-5-8(10(14)15-6-2)9-11-7(3)12-13(9)4/h8H,5-6H2,1-4H3
InChIKeyRSFGSVNXGFWHLL-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate

ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471464) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79471464
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc(C)nn1C
InChIInChI=1S/C10H17N3O2/c1-5-8(10(14)15-6-2)9-11-7(3)12-13(9)4/h8H,5-6H2,1-4H3
InChIKeyRSFGSVNXGFWHLL-UHFFFAOYSA-N
XLogP1.18
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)butanoate
CID 79471568
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate
CID 79472529
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)acetate
CID 79472205
ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
CID 79474466
ethyl 2-(1,5-dimethylbenzimidazol-2-yl)butanoate
CID 79474558
5-[(1S)-1-aminopropyl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 155858765
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)acetate
CID 79471877
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482646
6-(2,5-dimethyl-1,2,4-triazol-3-yl)heptan-2-amine
CID 65284962
ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
CID 113316506
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)butanoate
CID 79020202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate (CID 79471464) is ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)c1nc(C)nn1C.
What is the InChIKey of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is RSFGSVNXGFWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-5-8(10(14)15-6-2)9-11-7(3)12-13(9)4/h8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate?
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 211.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).