3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one

C17H13N5O3 — CID 70984382

IUPAC3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one
SMILESCc1noc(Cn2nnc3ccc(C4=CCC(=O)C=C4)cc3c2=O)n1
InChIInChI=1S/C17H13N5O3/c1-10-18-16(25-20-10)9-22-17(24)14-8-12(4-7-15(14)19-21-22)11-2-5-13(23)6-3-11/h2-5,7-8H,6,9H2,1H3
InChIKeySZCBLPRSPIRYCA-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.44
Rot. Bonds3

About 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one

3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one (PubChem CID 70984382) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one
PubChem CID70984382
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one
SMILESCc1noc(Cn2nnc3ccc(C4=CCC(=O)C=C4)cc3c2=O)n1
InChIInChI=1S/C17H13N5O3/c1-10-18-16(25-20-10)9-22-17(24)14-8-12(4-7-15(14)19-21-22)11-2-5-13(23)6-3-11/h2-5,7-8H,6,9H2,1H3
InChIKeySZCBLPRSPIRYCA-UHFFFAOYSA-N
XLogP1.44
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one (CID 70984382) is 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one is Cc1noc(Cn2nnc3ccc(C4=CCC(=O)C=C4)cc3c2=O)n1.
What is the InChIKey of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is SZCBLPRSPIRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-10-18-16(25-20-10)9-22-17(24)14-8-12(4-7-15(14)19-21-22)11-2-5-13(23)6-3-11/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one?
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 335.32 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-oxocyclohexa-1,5-dien-1-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70984382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).