5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene

C19H20BrN3 — CID 66498414

IUPAC5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene
SMILESCCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)CCCCC3
InChIInChI=1S/C19H20BrN3/c1-2-16-18(13-8-10-15(20)11-9-13)19-21-12-14-6-4-3-5-7-17(14)23(19)22-16/h8-12H,2-7H2,1H3
InChIKeySXNHHYWCSJQZSH-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.99
Rot. Bonds2

About 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene

5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene (PubChem CID 66498414) has the molecular formula C19H20BrN3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene
PubChem CID66498414
Molecular FormulaC19H20BrN3
Molecular Weight370.29 g/mol
Exact Mass369.08
IUPAC Name5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene
SMILESCCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)CCCCC3
InChIInChI=1S/C19H20BrN3/c1-2-16-18(13-8-10-15(20)11-9-13)19-21-12-14-6-4-3-5-7-17(14)23(19)22-16/h8-12H,2-7H2,1H3
InChIKeySXNHHYWCSJQZSH-UHFFFAOYSA-N
XLogP4.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene?
The IUPAC name of 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene (CID 66498414) is 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene.
What is the SMILES notation for 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene?
The canonical SMILES for 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene is CCc1nn2c3c(cnc2c1-c1ccc(Br)cc1)CCCCC3.
What is the InChIKey of 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene?
The InChIKey is SXNHHYWCSJQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3/c1-2-16-18(13-8-10-15(20)11-9-13)19-21-12-14-6-4-3-5-7-17(14)23(19)22-16/h8-12H,2-7H2,1H3.
What are the key properties of 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene?
5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene has a molecular weight of 370.29 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene is sourced from PubChem (CID 66498414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).