11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

C13H17N3S — CID 122580786

IUPAC11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCC(C)Sc1ccc2c3c([nH]c2n1)CCNC3
InChIInChI=1S/C13H17N3S/c1-8(2)17-12-4-3-9-10-7-14-6-5-11(10)15-13(9)16-12/h3-4,8,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyZKSSNEXFUGLXDF-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.71
Rot. Bonds2

About 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene

11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (PubChem CID 122580786) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.

Molecular Properties

Compound Name11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
PubChem CID122580786
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene
SMILESCC(C)Sc1ccc2c3c([nH]c2n1)CCNC3
InChIInChI=1S/C13H17N3S/c1-8(2)17-12-4-3-9-10-7-14-6-5-11(10)15-13(9)16-12/h3-4,8,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyZKSSNEXFUGLXDF-UHFFFAOYSA-N
XLogP2.71
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The IUPAC name of 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene (CID 122580786) is 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene.
What is the SMILES notation for 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The canonical SMILES for 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is CC(C)Sc1ccc2c3c([nH]c2n1)CCNC3.
What is the InChIKey of 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
The InChIKey is ZKSSNEXFUGLXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-8(2)17-12-4-3-9-10-7-14-6-5-11(10)15-13(9)16-12/h3-4,8,14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene?
11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene has a molecular weight of 247.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-ylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene is sourced from PubChem (CID 122580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).