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

C10H10N4O2S — CID 58009828

IUPAC12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cnc2cnc3c(ccn3S(C)(=O)=O)n12
InChIInChI=1S/C10H10N4O2S/c1-7-5-11-9-6-12-10-8(14(7)9)3-4-13(10)17(2,15)16/h3-6H,1-2H3
InChIKeyLDLHIIMDNFLOED-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.80
Rot. Bonds1

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

12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58009828) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58009828
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cnc2cnc3c(ccn3S(C)(=O)=O)n12
InChIInChI=1S/C10H10N4O2S/c1-7-5-11-9-6-12-10-8(14(7)9)3-4-13(10)17(2,15)16/h3-6H,1-2H3
InChIKeyLDLHIIMDNFLOED-UHFFFAOYSA-N
XLogP0.80
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58009828) is 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[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-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cnc2cnc3c(ccn3S(C)(=O)=O)n12.
What is the InChIKey of 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is LDLHIIMDNFLOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-7-5-11-9-6-12-10-8(14(7)9)3-4-13(10)17(2,15)16/h3-6H,1-2H3.
What are the key properties of 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 250.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-methylsulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58009828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).