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

C17H11BrN8O — CID 43864793

IUPAC5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ncn[nH]4)ccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN8O/c1-9-13(10-2-4-11(18)5-3-10)15-22-21-14-12(26(15)24-9)6-7-25(16(14)27)17-19-8-20-23-17/h2-8H,1H3,(H,19,20,23)
InChIKeyUBFSURZMMWGHHU-UHFFFAOYSA-N
MW423.23 g/mol
LogP2.28
Rot. Bonds2

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

5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864793) has the molecular formula C17H11BrN8O and a molecular weight of 423.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864793
Molecular FormulaC17H11BrN8O
Molecular Weight423.23 g/mol
Exact Mass422.02
IUPAC Name5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ncn[nH]4)ccc32)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN8O/c1-9-13(10-2-4-11(18)5-3-10)15-22-21-14-12(26(15)24-9)6-7-25(16(14)27)17-19-8-20-23-17/h2-8H,1H3,(H,19,20,23)
InChIKeyUBFSURZMMWGHHU-UHFFFAOYSA-N
XLogP2.28
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864793) is 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(nnc3c(=O)n(-c4ncn[nH]4)ccc32)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UBFSURZMMWGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN8O/c1-9-13(10-2-4-11(18)5-3-10)15-22-21-14-12(26(15)24-9)6-7-25(16(14)27)17-19-8-20-23-17/h2-8H,1H3,(H,19,20,23).
What are the key properties of 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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 423.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-methyl-11-(1H-1,2,4-triazol-5-yl)-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 43864793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).