2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one

C14H13N5O3 — CID 126773405

IUPAC2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2nc(-c3ccc4c(c3)CCO4)no2)c1=O
InChIInChI=1S/C14H13N5O3/c1-18-8-15-19(14(18)20)7-12-16-13(17-22-12)10-2-3-11-9(6-10)4-5-21-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVHHILJDBRRLOIE-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.62
Rot. Bonds3

About 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one

2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 126773405) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID126773405
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2nc(-c3ccc4c(c3)CCO4)no2)c1=O
InChIInChI=1S/C14H13N5O3/c1-18-8-15-19(14(18)20)7-12-16-13(17-22-12)10-2-3-11-9(6-10)4-5-21-11/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVHHILJDBRRLOIE-UHFFFAOYSA-N
XLogP0.62
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126769322
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126770527
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethylcyclopropanamine
CID 75484551
5-[2-(azetidin-3-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 167790866
5-(azetidin-3-yloxymethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 120892299
3-(4-chlorophenyl)-5-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 9127218
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
CID 86818297
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981
2-(2,3-dihydro-1-benzofuran-5-yl)-7-methylpurine
CID 157018415
5-methyl-7-(5-methyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351166
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-6-ethylpyrimidine
CID 43804064
4-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylaniline
CID 81287575

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one (CID 126773405) is 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2nc(-c3ccc4c(c3)CCO4)no2)c1=O.
What is the InChIKey of 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VHHILJDBRRLOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-18-8-15-19(14(18)20)7-12-16-13(17-22-12)10-2-3-11-9(6-10)4-5-21-11/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 299.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126773405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).