1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole

C12H12BrN3 — CID 121003671

IUPAC1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESBrc1ccc(-n2nnc3c2CCCC3)cc1
InChIInChI=1S/C12H12BrN3/c13-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)14-15-16/h5-8H,1-4H2
InChIKeyZVPJSEHPXYFYMV-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.91
Rot. Bonds1

About 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole

1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 121003671) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole
PubChem CID121003671
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole
SMILESBrc1ccc(-n2nnc3c2CCCC3)cc1
InChIInChI=1S/C12H12BrN3/c13-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)14-15-16/h5-8H,1-4H2
InChIKeyZVPJSEHPXYFYMV-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-butyl-1H-1,2,3-triazole
CID 11536455
1-(4-bromophenyl)-5-butyl-1H-1,2,3-triazole
CID 11608858
1-(4-Bromophenyl)-4-(fluoromethyl)triazole
CID 53473029
1-Phenyl-4,5,6,7-tetrahydro-1h-benzotriazole
CID 281032
1-(4-Bromophenyl)-4-methyl-1H-1,2,3-triazole
CID 72218350
1-(4-Bromophenyl)-5-methyl-1H-1,2,3-triazole
CID 89447289
[1-(2-Bromo-5-fluorophenyl)-5-methyltriazol-4-yl]-trimethylsilane
CID 21069772
1-(2-Bromo-5-fluorophenyl)-4,5-dimethyltriazole
CID 58877867
5-bromo-1-(4-fluorophenyl)-1H-benzotriazole
CID 59437226
[1-(2-Bromo-3-fluorophenyl)-5-methyltriazol-4-yl]-trimethylsilane
CID 67440782
5-(Bromomethyl)-1-(4-fluorophenyl)-4-methyltriazole
CID 146469001
1-(4-Bromo-3-fluorophenyl)-5-methyltriazole
CID 155652891

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole (CID 121003671) is 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole is Brc1ccc(-n2nnc3c2CCCC3)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is ZVPJSEHPXYFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c13-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)14-15-16/h5-8H,1-4H2.
What are the key properties of 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole?
1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 278.15 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 121003671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).