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

C24H19N5OS — CID 170908787

IUPAC11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(/N=N/c2c(C)nc3sc4c(=O)n(-c5ccccc5)cnc4c3c2C)cc1
InChIInChI=1S/C24H19N5OS/c1-14-9-11-17(12-10-14)27-28-20-15(2)19-21-22(31-23(19)26-16(20)3)24(30)29(13-25-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b28-27+
InChIKeyYSGXQBYTEAFEJY-BYYHNAKLSA-N
MW425.52 g/mol
LogP6.34
Rot. Bonds3

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

11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 170908787) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID170908787
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(/N=N/c2c(C)nc3sc4c(=O)n(-c5ccccc5)cnc4c3c2C)cc1
InChIInChI=1S/C24H19N5OS/c1-14-9-11-17(12-10-14)27-28-20-15(2)19-21-22(31-23(19)26-16(20)3)24(30)29(13-25-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b28-27+
InChIKeyYSGXQBYTEAFEJY-BYYHNAKLSA-N
XLogP6.34
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-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

13-amino-11-(methylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886169
11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 10021886
16-(4-methoxyphenyl)-5-phenyl-8-thia-3,5,10-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,9,11(15)-pentaen-6-one
CID 4115989
14-phenyl-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 849494
13-amino-5-(4-chlorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 46886138
5-(4-methylphenyl)-13-pyrrolidin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11646239
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
5-(4-methylphenyl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54582004
11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 143487290
[5-(4-methylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-13-yl] trifluoromethanesulfinate
CID 143159718
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10812147

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 170908787) is 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1ccc(/N=N/c2c(C)nc3sc4c(=O)n(-c5ccccc5)cnc4c3c2C)cc1.
What is the InChIKey of 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is YSGXQBYTEAFEJY-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-14-9-11-17(12-10-14)27-28-20-15(2)19-21-22(31-23(19)26-16(20)3)24(30)29(13-25-21)18-7-5-4-6-8-18/h4-13H,1-3H3/b28-27+.
What are the key properties of 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 425.52 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 170908787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).