4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine

C13H12N4OS — CID 2823822

IUPAC4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
SMILESc1cnc2sc3c(N4CCOCC4)ncnc3c2c1
InChIInChI=1S/C13H12N4OS/c1-2-9-10-11(19-13(9)14-3-1)12(16-8-15-10)17-4-6-18-7-5-17/h1-3,8H,4-7H2
InChIKeyAWGGGZJVYBRJGU-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.08
Rot. Bonds1

About 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine

4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine (PubChem CID 2823822) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine.

Molecular Properties

Compound Name4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
PubChem CID2823822
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine
SMILESc1cnc2sc3c(N4CCOCC4)ncnc3c2c1
InChIInChI=1S/C13H12N4OS/c1-2-9-10-11(19-13(9)14-3-1)12(16-8-15-10)17-4-6-18-7-5-17/h1-3,8H,4-7H2
InChIKeyAWGGGZJVYBRJGU-UHFFFAOYSA-N
XLogP2.08
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The IUPAC name of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine (CID 2823822) is 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine.
What is the SMILES notation for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The canonical SMILES for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine is c1cnc2sc3c(N4CCOCC4)ncnc3c2c1.
What is the InChIKey of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
The InChIKey is AWGGGZJVYBRJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-2-9-10-11(19-13(9)14-3-1)12(16-8-15-10)17-4-6-18-7-5-17/h1-3,8H,4-7H2.
What are the key properties of 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine?
4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine has a molecular weight of 272.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)morpholine is sourced from PubChem (CID 2823822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).