3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C17H11N5O4S — CID 2109668

IUPAC3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H11N5O4S/c23-16-11-3-1-2-4-12(11)18-21-22(16)8-27-17-20-19-15(26-17)10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2
InChIKeyVFBYOVGWVAWRCW-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.32
Rot. Bonds4

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

3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2109668) has the molecular formula C17H11N5O4S and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2109668
Molecular FormulaC17H11N5O4S
Molecular Weight381.37 g/mol
Exact Mass381.05
IUPAC Name3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C17H11N5O4S/c23-16-11-3-1-2-4-12(11)18-21-22(16)8-27-17-20-19-15(26-17)10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2
InChIKeyVFBYOVGWVAWRCW-UHFFFAOYSA-N
XLogP2.32
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2109668) is 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is VFBYOVGWVAWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4S/c23-16-11-3-1-2-4-12(11)18-21-22(16)8-27-17-20-19-15(26-17)10-5-6-13-14(7-10)25-9-24-13/h1-7H,8-9H2.
What are the key properties of 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 381.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2109668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).