4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one

C10H11N3OS — CID 135452280

IUPAC4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
SMILESCc1nn(C)c2[nH]c3c(c(=O)c12)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-8-9(14)6-3-15-4-7(6)11-10(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
InChIKeyZWNLFVIBRHFZCW-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.32
Rot. Bonds

About 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one

4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one (PubChem CID 135452280) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one.

Molecular Properties

Compound Name4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
PubChem CID135452280
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one
SMILESCc1nn(C)c2[nH]c3c(c(=O)c12)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-8-9(14)6-3-15-4-7(6)11-10(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
InChIKeyZWNLFVIBRHFZCW-UHFFFAOYSA-N
XLogP1.32
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-Dimethyl-2,4,5-triazatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7),5-trien-8-one
CID 135875690
1,3,6-trimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135590724
1-ethyl-3,6-dimethyl-5-(piperidin-1-ylmethyl)-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135853016
5-[(dimethylamino)methyl]-1-ethyl-3,6-dimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135853018
5-acetyl-1,3,6-trimethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136114942
1,3,5,6-tetramethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 136153850
5-[(dimethylamino)methyl]-3,6-dimethyl-1-ethyl-1H-pyrazolo[3,4-b]pyridin-4-ol, hydrochloride
CID 137195894
1,3-dimethyl-7H-pyrazolo[5,4-b]pyridine-4,6-dione
CID 175964495
3-(4-Hydroxy-3-methyl-6-propyl-1H-pyrazolo[3,4-b]pyridin-1-yl)tetrahydrothiophene 1,1-dioxide
CID 137275701
1,3-dimethyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-one
CID 139022587

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The IUPAC name of 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one (CID 135452280) is 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one.
What is the SMILES notation for 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The canonical SMILES for 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one is Cc1nn(C)c2[nH]c3c(c(=O)c12)CSC3.
What is the InChIKey of 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
The InChIKey is ZWNLFVIBRHFZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-5-8-9(14)6-3-15-4-7(6)11-10(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14).
What are the key properties of 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one?
4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one has a molecular weight of 221.28 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-11-thia-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5-trien-8-one is sourced from PubChem (CID 135452280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).