4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one

C16H19N3O4 — CID 101037883

IUPAC4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one
SMILESCC(=O)CCOc1nnc(OCCC(C)=O)n1-c1ccccc1
InChIInChI=1S/C16H19N3O4/c1-12(20)8-10-22-15-17-18-16(23-11-9-13(2)21)19(15)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
InChIKeyFELZQLPUVLKFMD-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.98
Rot. Bonds9

About 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one

4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one (PubChem CID 101037883) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one.

Molecular Properties

Compound Name4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one
PubChem CID101037883
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one
SMILESCC(=O)CCOc1nnc(OCCC(C)=O)n1-c1ccccc1
InChIInChI=1S/C16H19N3O4/c1-12(20)8-10-22-15-17-18-16(23-11-9-13(2)21)19(15)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
InChIKeyFELZQLPUVLKFMD-UHFFFAOYSA-N
XLogP1.98
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-fluorophenoxy)butan-2-one
CID 28948853
3-oxobutyl benzoate
CID 10899468
sodium 8-(1,4,5-triphenylimidazol-2-yl)oxyoctanoic acid
CID 18957381
sodium 4-(1,4,5-triphenylimidazol-2-yl)oxybutanoate
CID 23693749
5-butoxy-1-phenyltetrazole
CID 3098284
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
3-[3-(1,2,4-triazol-4-yl)phenoxy]propanoic acid
CID 82513156
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
1-phenyl-2-propoxybenzimidazole
CID 67816622
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
4-(3-iodophenoxy)butan-2-one
CID 62031790

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one?
The IUPAC name of 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one (CID 101037883) is 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one.
What is the SMILES notation for 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one?
The canonical SMILES for 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one is CC(=O)CCOc1nnc(OCCC(C)=O)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one?
The InChIKey is FELZQLPUVLKFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-12(20)8-10-22-15-17-18-16(23-11-9-13(2)21)19(15)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3.
What are the key properties of 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one?
4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one has a molecular weight of 317.35 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-oxobutoxy)-4-phenyl-1,2,4-triazol-3-yl]oxy]butan-2-one is sourced from PubChem (CID 101037883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).