4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole

C21H18BrN3 — CID 143825125

IUPAC4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
SMILESBrc1ccc(-n2c(C3=CC=CCC=C3)nnc2C2=CCCC=C2)cc1
InChIInChI=1S/C21H18BrN3/c22-18-12-14-19(15-13-18)25-20(16-8-4-1-2-5-9-16)23-24-21(25)17-10-6-3-7-11-17/h1,4-6,8-15H,2-3,7H2
InChIKeyATEKPXRITUKNGB-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.66
Rot. Bonds3

About 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole

4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole (PubChem CID 143825125) has the molecular formula C21H18BrN3 and a molecular weight of 392.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
PubChem CID143825125
Molecular FormulaC21H18BrN3
Molecular Weight392.30 g/mol
Exact Mass391.07
IUPAC Name4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
SMILESBrc1ccc(-n2c(C3=CC=CCC=C3)nnc2C2=CCCC=C2)cc1
InChIInChI=1S/C21H18BrN3/c22-18-12-14-19(15-13-18)25-20(16-8-4-1-2-5-9-16)23-24-21(25)17-10-6-3-7-11-17/h1,4-6,8-15H,2-3,7H2
InChIKeyATEKPXRITUKNGB-UHFFFAOYSA-N
XLogP5.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The IUPAC name of 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole (CID 143825125) is 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole.
What is the SMILES notation for 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The canonical SMILES for 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole is Brc1ccc(-n2c(C3=CC=CCC=C3)nnc2C2=CCCC=C2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
The InChIKey is ATEKPXRITUKNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3/c22-18-12-14-19(15-13-18)25-20(16-8-4-1-2-5-9-16)23-24-21(25)17-10-6-3-7-11-17/h1,4-6,8-15H,2-3,7H2.
What are the key properties of 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole?
4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole has a molecular weight of 392.30 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-cyclohepta-1,3,6-trien-1-yl-5-cyclohexa-1,5-dien-1-yl-1,2,4-triazole is sourced from PubChem (CID 143825125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).