3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one

C13H14BrN3O — CID 178119739

IUPAC3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one
SMILESCn1cnnc1C1(C2=CCCC(Br)=C2)CC(=O)C1
InChIInChI=1S/C13H14BrN3O/c1-17-8-15-16-12(17)13(6-11(18)7-13)9-3-2-4-10(14)5-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyVMIXBSUTJIPMQA-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.41
Rot. Bonds2

About 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one

3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one (PubChem CID 178119739) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one
PubChem CID178119739
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one
SMILESCn1cnnc1C1(C2=CCCC(Br)=C2)CC(=O)C1
InChIInChI=1S/C13H14BrN3O/c1-17-8-15-16-12(17)13(6-11(18)7-13)9-3-2-4-10(14)5-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyVMIXBSUTJIPMQA-UHFFFAOYSA-N
XLogP2.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(3E)-5-bromohexa-1,3,5-trien-3-yl]-3,3-dimethylcyclobutyl]-4-methyl-1,2,4-triazole
CID 166079781

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one?
The IUPAC name of 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one (CID 178119739) is 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one.
What is the SMILES notation for 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one?
The canonical SMILES for 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one is Cn1cnnc1C1(C2=CCCC(Br)=C2)CC(=O)C1.
What is the InChIKey of 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one?
The InChIKey is VMIXBSUTJIPMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-17-8-15-16-12(17)13(6-11(18)7-13)9-3-2-4-10(14)5-9/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one?
3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one has a molecular weight of 308.18 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromocyclohexa-1,5-dien-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-one is sourced from PubChem (CID 178119739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).