11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C14H14N8OS — CID 66496322

IUPAC11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1n[nH]c(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)n1
InChIInChI=1S/C14H14N8OS/c1-4-24-14-17-13(18-19-14)21-6-5-9-10(11(21)23)7(2)15-12-16-8(3)20-22(9)12/h5-6H,4H2,1-3H3,(H,17,18,19)
InChIKeyMRASNJFNRZIJTI-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.28
Rot. Bonds3

About 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496322) has the molecular formula C14H14N8OS and a molecular weight of 342.39 g/mol. Its IUPAC name is 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496322
Molecular FormulaC14H14N8OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCSc1n[nH]c(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)n1
InChIInChI=1S/C14H14N8OS/c1-4-24-14-17-13(18-19-14)21-6-5-9-10(11(21)23)7(2)15-12-16-8(3)20-22(9)12/h5-6H,4H2,1-3H3,(H,17,18,19)
InChIKeyMRASNJFNRZIJTI-UHFFFAOYSA-N
XLogP1.28
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-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

4,8-dimethyl-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56922990
11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496373
11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496483
11-(2-methoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496392
11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496444
11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496356
N-[4-(8-methyl-4-methylsulfanyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)phenyl]acetamide
CID 66496258
11-(3-methoxyphenyl)-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496344
4-(methoxymethyl)-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504914
8-methyl-11-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 82017635
4-ethylsulfanyl-11-(4-fluorophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 38022250
5-(4-chlorophenyl)-4-ethyl-11-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252072

Frequently Asked Questions

What is the IUPAC name of 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496322) is 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCSc1n[nH]c(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)n1.
What is the InChIKey of 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is MRASNJFNRZIJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8OS/c1-4-24-14-17-13(18-19-14)21-6-5-9-10(11(21)23)7(2)15-12-16-8(3)20-22(9)12/h5-6H,4H2,1-3H3,(H,17,18,19).
What are the key properties of 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 342.39 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).