4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C12H11N3OS — CID 135428299

IUPAC4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)[nH]c(C)nc12
InChIInChI=1S/C12H11N3OS/c1-5-4-6(2)13-12-8(5)9-10(17-12)11(16)15-7(3)14-9/h4H,1-3H3,(H,14,15,16)
InChIKeyAMKRXXGFODGQJE-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.46
Rot. Bonds

About 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135428299) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135428299
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)[nH]c(C)nc12
InChIInChI=1S/C12H11N3OS/c1-5-4-6(2)13-12-8(5)9-10(17-12)11(16)15-7(3)14-9/h4H,1-3H3,(H,14,15,16)
InChIKeyAMKRXXGFODGQJE-UHFFFAOYSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

11,13-dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 142344461
6-chloro-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 10378096
2,5,7-trimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135767387
5,11,13-trimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 20894795
4,5,10,12-tetramethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene
CID 145425226
9-(4-chlorophenyl)-13-methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
CID 135422446
5-[2-(dimethylamino)ethyl]-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844994
5-(2-hydroxyethyl)-11,13-dimethyl-4-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 42648366
5-(4-methoxyphenyl)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 24844996
5-(4-fluorophenyl)-11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 20894788
sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate
CID 136679896
5-(2-chloroethyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 15135816

Frequently Asked Questions

What is the IUPAC name of 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135428299) is 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)[nH]c(C)nc12.
What is the InChIKey of 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is AMKRXXGFODGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-5-4-6(2)13-12-8(5)9-10(17-12)11(16)15-7(3)14-9/h4H,1-3H3,(H,14,15,16).
What are the key properties of 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 245.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).