12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one

C9H7N3OS — CID 20824046

IUPAC12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one
SMILESCc1cnc2c(=O)[nH]c3ccsc3n12
InChIInChI=1S/C9H7N3OS/c1-5-4-10-7-8(13)11-6-2-3-14-9(6)12(5)7/h2-4H,1H3,(H,11,13)
InChIKeyKMGRJTISMUARHR-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.55
Rot. Bonds

About 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one

12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one (PubChem CID 20824046) has the molecular formula C9H7N3OS and a molecular weight of 205.24 g/mol. Its IUPAC name is 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one.

Molecular Properties

Compound Name12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one
PubChem CID20824046
Molecular FormulaC9H7N3OS
Molecular Weight205.24 g/mol
Exact Mass205.03
IUPAC Name12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one
SMILESCc1cnc2c(=O)[nH]c3ccsc3n12
InChIInChI=1S/C9H7N3OS/c1-5-4-10-7-8(13)11-6-2-3-14-9(6)12(5)7/h2-4H,1H3,(H,11,13)
InChIKeyKMGRJTISMUARHR-UHFFFAOYSA-N
XLogP1.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one?
The IUPAC name of 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one (CID 20824046) is 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one.
What is the SMILES notation for 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one?
The canonical SMILES for 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one is Cc1cnc2c(=O)[nH]c3ccsc3n12.
What is the InChIKey of 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one?
The InChIKey is KMGRJTISMUARHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3OS/c1-5-4-10-7-8(13)11-6-2-3-14-9(6)12(5)7/h2-4H,1H3,(H,11,13).
What are the key properties of 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one?
12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one has a molecular weight of 205.24 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-8-one is sourced from PubChem (CID 20824046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).