3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

C10H11N3OS — CID 135875692

IUPAC3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
InChIKeyNLYHUQDZTGYOSR-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.32
Rot. Bonds

About 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one

3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875692) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875692
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
InChIKeyNLYHUQDZTGYOSR-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 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one with MolForge

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Related Compounds

3,5-Dimethyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135621700
1,3,4-trimethyl-1H,6H,7H-pyrazolo(3,4-b)pyridin-6-one
CID 135447117
5-Tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875695
1-cyclopentyl-3,4-dimethyl-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135413839
3,4-dimethyl-1-pentyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135406013
1-ethyl-3-methyl-4-(trifluoromethyl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
CID 135645589
2,3,4-Trimethyl-2H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135646623
1,3-dimethyl-4-(trifluoromethyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135468309
3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanethioamide
CID 135473908
3-methyl-1-propyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135562151
4-(difluoromethyl)-1,3-dimethyl-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135636325
1-butyl-3-methyl-4-(trifluoromethyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135645643

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875692) is 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.
What is the SMILES notation for 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cc1nn(C)c2[nH]c(=O)c3c(c12)CSC3.
What is the InChIKey of 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is NLYHUQDZTGYOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14).
What are the key properties of 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-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 3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is sourced from PubChem (CID 135875692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).