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

C19H15BrN8O — CID 43864795

IUPAC5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C19H15BrN8O/c1-3-14-21-19(25-22-14)27-9-8-13-16(18(27)29)23-24-17-15(10(2)26-28(13)17)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H,21,22,25)
InChIKeyISIKKUFFYCHZGU-UHFFFAOYSA-N
MW451.29 g/mol
LogP2.85
Rot. Bonds3

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

5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864795) has the molecular formula C19H15BrN8O and a molecular weight of 451.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864795
Molecular FormulaC19H15BrN8O
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)n[nH]1
InChIInChI=1S/C19H15BrN8O/c1-3-14-21-19(25-22-14)27-9-8-13-16(18(27)29)23-24-17-15(10(2)26-28(13)17)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H,21,22,25)
InChIKeyISIKKUFFYCHZGU-UHFFFAOYSA-N
XLogP2.85
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864795) is 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)n[nH]1.
What is the InChIKey of 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is ISIKKUFFYCHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN8O/c1-3-14-21-19(25-22-14)27-9-8-13-16(18(27)29)23-24-17-15(10(2)26-28(13)17)11-4-6-12(20)7-5-11/h4-9H,3H2,1-2H3,(H,21,22,25).
What are the key properties of 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 451.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).