6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one

C18H13N5O2S — CID 5020679

IUPAC6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=Nn4c(nnc4-c4ccccc4)SC3)cc2N1
InChIInChI=1S/C18H13N5O2S/c24-16-9-25-15-7-6-12(8-13(15)19-16)14-10-26-18-21-20-17(23(18)22-14)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,24)
InChIKeyCQGWGYVWOJBXPW-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.63
Rot. Bonds2

About 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one

6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 5020679) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one
PubChem CID5020679
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3=Nn4c(nnc4-c4ccccc4)SC3)cc2N1
InChIInChI=1S/C18H13N5O2S/c24-16-9-25-15-7-6-12(8-13(15)19-16)14-10-26-18-21-20-17(23(18)22-14)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,24)
InChIKeyCQGWGYVWOJBXPW-UHFFFAOYSA-N
XLogP2.63
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one (CID 5020679) is 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3=Nn4c(nnc4-c4ccccc4)SC3)cc2N1.
What is the InChIKey of 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is CQGWGYVWOJBXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-16-9-25-15-7-6-12(8-13(15)19-16)14-10-26-18-21-20-17(23(18)22-14)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,24).
What are the key properties of 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one?
6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 363.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 5020679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).