10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C10H11N3OS — CID 104621569

IUPAC10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCCc1c[nH]n2c(=O)c3c(nc12)CSC3
InChIInChI=1S/C10H11N3OS/c1-2-6-3-11-13-9(6)12-8-5-15-4-7(8)10(13)14/h3,11H,2,4-5H2,1H3
InChIKeyQQKISDPYUKXKKI-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.33
Rot. Bonds1

About 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 104621569) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID104621569
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCCc1c[nH]n2c(=O)c3c(nc12)CSC3
InChIInChI=1S/C10H11N3OS/c1-2-6-3-11-13-9(6)12-8-5-15-4-7(8)10(13)14/h3,11H,2,4-5H2,1H3
InChIKeyQQKISDPYUKXKKI-UHFFFAOYSA-N
XLogP1.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 104621569) is 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is CCc1c[nH]n2c(=O)c3c(nc12)CSC3.
What is the InChIKey of 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is QQKISDPYUKXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-6-3-11-13-9(6)12-8-5-15-4-7(8)10(13)14/h3,11H,2,4-5H2,1H3.
What are the key properties of 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 221.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 104621569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).