11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C15H14N4OS — CID 667039

IUPAC11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H14N4OS/c20-13-11-7-4-8-12(11)16-14-17-15(18-19(13)14)21-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18)
InChIKeyIKCUGOUCQZECPJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.20
Rot. Bonds3

About 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 667039) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID667039
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H14N4OS/c20-13-11-7-4-8-12(11)16-14-17-15(18-19(13)14)21-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18)
InChIKeyIKCUGOUCQZECPJ-UHFFFAOYSA-N
XLogP2.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
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2-(benzylsulfanyl)-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457477
2-(benzylsulfanyl)-6-ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457478
2-[(2-chlorobenzyl)sulfanyl]-6-ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457489
2-Methylsulfanyl-5-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2033843
2-phenethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 935179
5-methyl-2-[(4-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457485
2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 152878273
2-(benzylsulfanyl)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 666788
5-methyl-2-(methylsulfanyl)-6-[(E)-3-phenyl-2-propenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 5932428
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155511379

Frequently Asked Questions

What is the IUPAC name of 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 667039) is 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCC2.
What is the InChIKey of 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is IKCUGOUCQZECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-13-11-7-4-8-12(11)16-14-17-15(18-19(13)14)21-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18).
What are the key properties of 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 298.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzylsulfanyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 667039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).