7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C10H11N3S — CID 14472408

IUPAC7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCSc1nc2ccnn2c2c1CCC2
InChIInChI=1S/C10H11N3S/c1-14-10-7-3-2-4-8(7)13-9(12-10)5-6-11-13/h5-6H,2-4H2,1H3
InChIKeyCNRUMCFBYRIJRN-UHFFFAOYSA-N
MW205.29 g/mol
LogP1.94
Rot. Bonds1

About 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 14472408) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID14472408
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCSc1nc2ccnn2c2c1CCC2
InChIInChI=1S/C10H11N3S/c1-14-10-7-3-2-4-8(7)13-9(12-10)5-6-11-13/h5-6H,2-4H2,1H3
InChIKeyCNRUMCFBYRIJRN-UHFFFAOYSA-N
XLogP1.94
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 14472408) is 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CSc1nc2ccnn2c2c1CCC2.
What is the InChIKey of 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is CNRUMCFBYRIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-14-10-7-3-2-4-8(7)13-9(12-10)5-6-11-13/h5-6H,2-4H2,1H3.
What are the key properties of 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 205.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 14472408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).