ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate

C16H19N3O3 — CID 82202874

IUPACethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nnc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-4-13(16(21)22-5-2)19-15(12-9-7-6-8-10-12)14(11(3)20)17-18-19/h6-10,13H,4-5H2,1-3H3
InChIKeyJCGGGKDPXHRUOS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate

ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate (PubChem CID 82202874) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
PubChem CID82202874
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
SMILESCCOC(=O)C(CC)n1nnc(C(C)=O)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-4-13(16(21)22-5-2)19-15(12-9-7-6-8-10-12)14(11(3)20)17-18-19/h6-10,13H,4-5H2,1-3H3
InChIKeyJCGGGKDPXHRUOS-UHFFFAOYSA-N
XLogP2.66
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
1-(1-ethyl-5-phenyltriazol-4-yl)ethanone
CID 82207520
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
2-(4-acetyl-5-phenyltriazol-1-yl)acetic acid
CID 82202879
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
ethyl 1-(2-hydroxy-2-methylpropyl)-5-phenyltriazole-4-carboxylate
CID 103104600
ethyl 1-(3-fluoropropyl)-5-phenyltriazole-4-carboxylate
CID 103104588
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434
1-[1-(4-methyl-1,3-thiazol-2-yl)-5-phenyltriazol-4-yl]ethanone
CID 82221169
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate?
The IUPAC name of ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate (CID 82202874) is ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate is CCOC(=O)C(CC)n1nnc(C(C)=O)c1-c1ccccc1.
What is the InChIKey of ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate?
The InChIKey is JCGGGKDPXHRUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-13(16(21)22-5-2)19-15(12-9-7-6-8-10-12)14(11(3)20)17-18-19/h6-10,13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate?
ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate has a molecular weight of 301.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate is sourced from PubChem (CID 82202874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).