3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C19H16BrN5O2S — CID 31649172

IUPAC3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCCn1c(SCn2nnc3ccccc3c2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrN5O2S/c1-2-9-24-17(26)14-10-12(20)7-8-15(14)21-19(24)28-11-25-18(27)13-5-3-4-6-16(13)22-23-25/h3-8,10H,2,9,11H2,1H3
InChIKeyAPWRGLRLMNKASD-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.42
Rot. Bonds5

About 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 31649172) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID31649172
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC Name3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCCCn1c(SCn2nnc3ccccc3c2=O)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H16BrN5O2S/c1-2-9-24-17(26)14-10-12(20)7-8-15(14)21-19(24)28-11-25-18(27)13-5-3-4-6-16(13)22-23-25/h3-8,10H,2,9,11H2,1H3
InChIKeyAPWRGLRLMNKASD-UHFFFAOYSA-N
XLogP3.42
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 7896375
1-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493558
2-(4-hydroxybutylsulfanyl)-3-propylquinazolin-4-one
CID 110931345
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
6-bromo-2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 46624081
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46825133
3-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-1,2,3-benzotriazin-4-one
CID 7149505
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 31720856
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
1-[2-(4-oxo-3-propylquinazolin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35358841

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 31649172) is 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is CCCn1c(SCn2nnc3ccccc3c2=O)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is APWRGLRLMNKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-2-9-24-17(26)14-10-12(20)7-8-15(14)21-19(24)28-11-25-18(27)13-5-3-4-6-16(13)22-23-25/h3-8,10H,2,9,11H2,1H3.
What are the key properties of 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 458.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 31649172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).