3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one

C17H13N5O3 — CID 32546821

IUPAC3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)c1
InChIInChI=1S/C17H13N5O3/c1-24-12-6-4-5-11(9-12)16-18-15(25-20-16)10-22-17(23)13-7-2-3-8-14(13)19-21-22/h2-9H,10H2,1H3
InChIKeyHPUXIHDXDNFWQZ-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.90
Rot. Bonds4

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

3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 32546821) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID32546821
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESCOc1cccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)c1
InChIInChI=1S/C17H13N5O3/c1-24-12-6-4-5-11(9-12)16-18-15(25-20-16)10-22-17(23)13-7-2-3-8-14(13)19-21-22/h2-9H,10H2,1H3
InChIKeyHPUXIHDXDNFWQZ-UHFFFAOYSA-N
XLogP1.90
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9354090
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424398
6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473319
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 7994878
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55443704
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374334
3-(4-ethylphenyl)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100937
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 38666560
3-(4-chlorophenyl)-5-[[5-(3-methoxyphenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17497344
3-(3-methoxyphenyl)-5-propyl-1,2,4-oxadiazole
CID 143434606
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805802
1-(2-methoxyphenyl)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-2,3-dione
CID 167998101

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one (CID 32546821) is 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one is COc1cccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)c1.
What is the InChIKey of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is HPUXIHDXDNFWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-24-12-6-4-5-11(9-12)16-18-15(25-20-16)10-22-17(23)13-7-2-3-8-14(13)19-21-22/h2-9H,10H2,1H3.
What are the key properties of 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 335.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 32546821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).