12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C9H9N5O2S — CID 58009882

IUPAC12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2cnc3c(ccn3S(C)(=O)=O)n12
InChIInChI=1S/C9H9N5O2S/c1-6-11-12-8-5-10-9-7(14(6)8)3-4-13(9)17(2,15)16/h3-5H,1-2H3
InChIKeyKFWCRKWBNLBYDM-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.20
Rot. Bonds1

About 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58009882) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58009882
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1nnc2cnc3c(ccn3S(C)(=O)=O)n12
InChIInChI=1S/C9H9N5O2S/c1-6-11-12-8-5-10-9-7(14(6)8)3-4-13(9)17(2,15)16/h3-5H,1-2H3
InChIKeyKFWCRKWBNLBYDM-UHFFFAOYSA-N
XLogP0.20
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58009882) is 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nnc2cnc3c(ccn3S(C)(=O)=O)n12.
What is the InChIKey of 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is KFWCRKWBNLBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-6-11-12-8-5-10-9-7(14(6)8)3-4-13(9)17(2,15)16/h3-5H,1-2H3.
What are the key properties of 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 251.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-methylsulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58009882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).