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

C14H15N5O4 — CID 126769322

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2noc(Cn3ncn(C)c3=O)n2)cc1OC
InChIInChI=1S/C14H15N5O4/c1-18-8-15-19(14(18)20)7-12-16-13(17-23-12)9-4-5-10(21-2)11(6-9)22-3/h4-6,8H,7H2,1-3H3
InChIKeyVQQUVMFAILGZLS-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.70
Rot. Bonds5

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

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 126769322) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID126769322
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2noc(Cn3ncn(C)c3=O)n2)cc1OC
InChIInChI=1S/C14H15N5O4/c1-18-8-15-19(14(18)20)7-12-16-13(17-23-12)9-4-5-10(21-2)11(6-9)22-3/h4-6,8H,7H2,1-3H3
InChIKeyVQQUVMFAILGZLS-UHFFFAOYSA-N
XLogP0.70
TPSA97.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

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
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981
5-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 18776288
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
6-(3,4-dimethylphenyl)-2-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27375132
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-dipropylimidazolidine-2,4-dione
CID 32546193

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one (CID 126769322) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one is COc1ccc(-c2noc(Cn3ncn(C)c3=O)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VQQUVMFAILGZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-18-8-15-19(14(18)20)7-12-16-13(17-23-12)9-4-5-10(21-2)11(6-9)22-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 317.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126769322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).