4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one

C10H7N3OS — CID 848481

IUPAC4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one
SMILESCc1cn2c(nc(=O)c3cccnc32)s1
InChIInChI=1S/C10H7N3OS/c1-6-5-13-8-7(3-2-4-11-8)9(14)12-10(13)15-6/h2-5H,1H3
InChIKeyUVMANZGFIFOIDD-UHFFFAOYSA-N
MW217.25 g/mol
LogP1.61
Rot. Bonds

About 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one

4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one (PubChem CID 848481) has the molecular formula C10H7N3OS and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one.

Molecular Properties

Compound Name4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one
PubChem CID848481
Molecular FormulaC10H7N3OS
Molecular Weight217.25 g/mol
Exact Mass217.03
IUPAC Name4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one
SMILESCc1cn2c(nc(=O)c3cccnc32)s1
InChIInChI=1S/C10H7N3OS/c1-6-5-13-8-7(3-2-4-11-8)9(14)12-10(13)15-6/h2-5H,1H3
InChIKeyUVMANZGFIFOIDD-UHFFFAOYSA-N
XLogP1.61
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one?
The IUPAC name of 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one (CID 848481) is 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one.
What is the SMILES notation for 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one?
The canonical SMILES for 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one is Cc1cn2c(nc(=O)c3cccnc32)s1.
What is the InChIKey of 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one?
The InChIKey is UVMANZGFIFOIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3OS/c1-6-5-13-8-7(3-2-4-11-8)9(14)12-10(13)15-6/h2-5H,1H3.
What are the key properties of 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one?
4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one has a molecular weight of 217.25 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6,10,12-pentaen-8-one is sourced from PubChem (CID 848481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).