3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

C16H11N5OS — CID 2362176

IUPAC3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1ncnc2ccccc12
InChIInChI=1S/C16H11N5OS/c22-16-12-6-2-4-8-14(12)19-20-21(16)10-23-15-11-5-1-3-7-13(11)17-9-18-15/h1-9H,10H2
InChIKeyFWPAHMZVDLRVPY-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.48
Rot. Bonds3

About 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one

3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 2362176) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID2362176
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC Name3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1ncnc2ccccc12
InChIInChI=1S/C16H11N5OS/c22-16-12-6-2-4-8-14(12)19-20-21(16)10-23-15-11-5-1-3-7-13(11)17-9-18-15/h1-9H,10H2
InChIKeyFWPAHMZVDLRVPY-UHFFFAOYSA-N
XLogP2.48
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 2362176) is 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1ncnc2ccccc12.
What is the InChIKey of 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is FWPAHMZVDLRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c22-16-12-6-2-4-8-14(12)19-20-21(16)10-23-15-11-5-1-3-7-13(11)17-9-18-15/h1-9H,10H2.
What are the key properties of 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 321.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinazolin-4-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2362176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).