5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole

C12H13BrN4 — CID 8598047

IUPAC5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole
SMILESCC(C)=CCn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN4/c1-9(2)7-8-17-15-12(14-16-17)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3
InChIKeyURJDPBKZVNJBIX-UHFFFAOYSA-N
MW293.17 g/mol
LogP3.07
Rot. Bonds3

About 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole

5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole (PubChem CID 8598047) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole
PubChem CID8598047
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole
SMILESCC(C)=CCn1nnc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C12H13BrN4/c1-9(2)7-8-17-15-12(14-16-17)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3
InChIKeyURJDPBKZVNJBIX-UHFFFAOYSA-N
XLogP3.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-Bromophenyl)-1H-tetrazole
CID 766141
5-(2-Bromophenyl)-1H-tetrazole
CID 560689
2-Benzyl-5-phenyl-2h-tetrazole
CID 285167
5-(3-bromophenyl)-1H-1,2,3,4-tetrazole
CID 4073056
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
2-(4-bromobenzyl)-5-[4-(methylthio)phenyl]-2H-tetrazole
CID 1293615
3-(5-Phenyl-tetrazol-2-yl)-propionitrile
CID 14359651
4-(5-Phenyltetrazol-2-yl)butanenitrile
CID 329765
2-(Propen-3-yl)-5-phenyltetrazole
CID 329757
3-(4-Bromophenyl)-1,2,4,5-tetrazine
CID 642839
Piperidine, 1-(2-(5-(4-bromophenyl)-2H-tetrazol-2-yl)ethyl)-
CID 3074476

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole?
The IUPAC name of 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole (CID 8598047) is 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole.
What is the SMILES notation for 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole?
The canonical SMILES for 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole is CC(C)=CCn1nnc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole?
The InChIKey is URJDPBKZVNJBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-9(2)7-8-17-15-12(14-16-17)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole?
5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole has a molecular weight of 293.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-(3-methylbut-2-enyl)tetrazole is sourced from PubChem (CID 8598047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).