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

C15H19N3O2 — CID 79472323

IUPACethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1-c1ccccc1)C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13(11(2)3)14-17-16-10-18(14)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3
InChIKeyLAHMBZXBZWVOJF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.57
Rot. Bonds5

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

ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79472323) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79472323
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(c1nncn1-c1ccccc1)C(C)C
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13(11(2)3)14-17-16-10-18(14)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3
InChIKeyLAHMBZXBZWVOJF-UHFFFAOYSA-N
XLogP2.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine
CID 94554781
3-heptan-4-yl-4-phenyl-1,2,4-triazole
CID 82995820
3-pentan-3-yl-4-phenyl-1,2,4-triazole
CID 115393369
1-(4-phenyl-1,2,4-triazol-3-yl)pentan-1-amine
CID 62709915
ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
CID 79474556
ethyl 3-phenyl-2-(4-propyl-1,2,4-triazol-3-yl)propanoate
CID 79482490
ethyl 2-phenyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetate
CID 79472734
1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
CID 83383500
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
carbamothioic S-acid;diethylcarbamothioic S-acid;ethyl 3-methyl-2-phenylbutanoate
CID 146314690
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate (CID 79472323) is ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(c1nncn1-c1ccccc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is LAHMBZXBZWVOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)13(11(2)3)14-17-16-10-18(14)12-8-6-5-7-9-12/h5-11,13H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate?
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 273.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79472323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).