8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C17H12N8O2 — CID 39335781

IUPAC8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(-c4ncn[nH]4)ccc3nc3ncnn23)cc1
InChIInChI=1S/C17H12N8O2/c1-27-11-4-2-10(3-5-11)14-13-12(22-16-19-9-21-25(14)16)6-7-24(15(13)26)17-18-8-20-23-17/h2-9H,1H3,(H,18,20,23)
InChIKeyRJKJWVGBJMFWFY-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.22
Rot. Bonds3

About 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 39335781) has the molecular formula C17H12N8O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID39335781
Molecular FormulaC17H12N8O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCOc1ccc(-c2c3c(=O)n(-c4ncn[nH]4)ccc3nc3ncnn23)cc1
InChIInChI=1S/C17H12N8O2/c1-27-11-4-2-10(3-5-11)14-13-12(22-16-19-9-21-25(14)16)6-7-24(15(13)26)17-18-8-20-23-17/h2-9H,1H3,(H,18,20,23)
InChIKeyRJKJWVGBJMFWFY-UHFFFAOYSA-N
XLogP1.22
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one with MolForge

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Related Compounds

8-(4-chlorophenyl)-11-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864929
11-(4-fluorophenyl)-8-phenyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 30466268
8-(4-methoxyphenyl)-5,11-dimethyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864881
8-(3-methoxyphenyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 135994379
8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 30466287
11-(1,3-dihydroxypropan-2-yl)-8-(4-methoxyphenyl)-5-methyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864886
8-(4-methoxyphenyl)-3,5-dimethyl-3,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,7,10,12-tetraene-4,6-dione
CID 712993
11-[2-(4-methoxyphenyl)ethyl]-5-methyl-8-phenyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864842
6-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 17190652
10-(3-methoxyphenyl)-11,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaen-8-one
CID 2034808
5-(4-methoxyphenyl)-N-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46094547
6-(4-methoxyphenyl)-5,7-diphenoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 69201592

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 39335781) is 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is COc1ccc(-c2c3c(=O)n(-c4ncn[nH]4)ccc3nc3ncnn23)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is RJKJWVGBJMFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8O2/c1-27-11-4-2-10(3-5-11)14-13-12(22-16-19-9-21-25(14)16)6-7-24(15(13)26)17-18-8-20-23-17/h2-9H,1H3,(H,18,20,23).
What are the key properties of 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 360.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-11-(1H-1,2,4-triazol-5-yl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 39335781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).