3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one

C21H19FN4OS — CID 136939268

IUPAC3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC21CCCC1
InChIInChI=1S/C21H19FN4OS/c22-16-9-3-1-7-14(16)13-28-20-23-19(27)18-15-8-2-4-10-17(15)24-21(26(18)25-20)11-5-6-12-21/h1-4,7-10H,5-6,11-13H2,(H,23,25,27)
InChIKeyBTHAUGOANSCGNR-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.47
Rot. Bonds2

About 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one

3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one (PubChem CID 136939268) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one
PubChem CID136939268
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one
SMILESO=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC21CCCC1
InChIInChI=1S/C21H19FN4OS/c22-16-9-3-1-7-14(16)13-28-20-23-19(27)18-15-8-2-4-10-17(15)24-21(26(18)25-20)11-5-6-12-21/h1-4,7-10H,5-6,11-13H2,(H,23,25,27)
InChIKeyBTHAUGOANSCGNR-UHFFFAOYSA-N
XLogP2.47
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one (CID 136939268) is 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one is O=C1NC(SCc2ccccc2F)=NN2C1=c1ccccc1=NC21CCCC1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one?
The InChIKey is BTHAUGOANSCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c22-16-9-3-1-7-14(16)13-28-20-23-19(27)18-15-8-2-4-10-17(15)24-21(26(18)25-20)11-5-6-12-21/h1-4,7-10H,5-6,11-13H2,(H,23,25,27).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one?
3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one has a molecular weight of 394.48 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]spiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclopentane]-1-one is sourced from PubChem (CID 136939268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).