3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H16N4OS2 — CID 136940380

IUPAC3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccsc1
InChIInChI=1S/C21H16N4OS2/c26-20-18-16-8-4-5-9-17(16)22-19(15-10-11-27-13-15)25(18)24-21(23-20)28-12-14-6-2-1-3-7-14/h1-11,13,19H,12H2,(H,23,24,26)
InChIKeyPFQLXOLBQCRAFW-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.82
Rot. Bonds3

About 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940380) has the molecular formula C21H16N4OS2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940380
Molecular FormulaC21H16N4OS2
Molecular Weight404.52 g/mol
Exact Mass404.08
IUPAC Name3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESO=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccsc1
InChIInChI=1S/C21H16N4OS2/c26-20-18-16-8-4-5-9-17(16)22-19(15-10-11-27-13-15)25(18)24-21(23-20)28-12-14-6-2-1-3-7-14/h1-11,13,19H,12H2,(H,23,24,26)
InChIKeyPFQLXOLBQCRAFW-UHFFFAOYSA-N
XLogP2.82
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940380) is 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is O=C1NC(SCc2ccccc2)=NN2C1=c1ccccc1=NC2c1ccsc1.
What is the InChIKey of 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PFQLXOLBQCRAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS2/c26-20-18-16-8-4-5-9-17(16)22-19(15-10-11-27-13-15)25(18)24-21(23-20)28-12-14-6-2-1-3-7-14/h1-11,13,19H,12H2,(H,23,24,26).
What are the key properties of 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 404.52 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).