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

C13H17N3OS — CID 135875695

IUPAC5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C13H17N3OS/c1-7-10-8-5-18-6-9(8)12(17)14-11(10)16(15-7)13(2,3)4/h5-6H2,1-4H3,(H,14,17)
InChIKeyLHWBAXMQEIWZPH-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.53
Rot. Bonds

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

5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (PubChem CID 135875695) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
PubChem CID135875695
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one
SMILESCc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CSC3
InChIInChI=1S/C13H17N3OS/c1-7-10-8-5-18-6-9(8)12(17)14-11(10)16(15-7)13(2,3)4/h5-6H2,1-4H3,(H,14,17)
InChIKeyLHWBAXMQEIWZPH-UHFFFAOYSA-N
XLogP2.53
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-tert-butyl-3-methyl-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-11-thia-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875692
5-Tert-butyl-3-methyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3-trien-8-one
CID 135875699
1-(tert-butyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418903
1-tert-butyl-3-methyl-5-(sulfanylmethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136319526
10,11-Dimethyl-4-thia-1,8,12-triazatricyclo[7.3.0.0,2,6]dodeca-2(6),7,9,11-tetraen-7-ol
CID 136869054

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The IUPAC name of 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one (CID 135875695) is 5-tert-butyl-3-methyl-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 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The canonical SMILES for 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one is Cc1nn(C(C)(C)C)c2[nH]c(=O)c3c(c12)CSC3.
What is the InChIKey of 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
The InChIKey is LHWBAXMQEIWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-7-10-8-5-18-6-9(8)12(17)14-11(10)16(15-7)13(2,3)4/h5-6H2,1-4H3,(H,14,17).
What are the key properties of 5-tert-butyl-3-methyl-11-thia-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-trien-8-one?
5-tert-butyl-3-methyl-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 263.37 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-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 135875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).