5-(2-bromobutyl)-1-phenyltetrazole

C11H13BrN4 — CID 63203792

IUPAC5-(2-bromobutyl)-1-phenyltetrazole
SMILESCCC(Br)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13BrN4/c1-2-9(12)8-11-13-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyNNHSRXUMZRONPE-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.38
Rot. Bonds4

About 5-(2-bromobutyl)-1-phenyltetrazole

5-(2-bromobutyl)-1-phenyltetrazole (PubChem CID 63203792) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 5-(2-bromobutyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(2-bromobutyl)-1-phenyltetrazole
PubChem CID63203792
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name5-(2-bromobutyl)-1-phenyltetrazole
SMILESCCC(Br)Cc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13BrN4/c1-2-9(12)8-11-13-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyNNHSRXUMZRONPE-UHFFFAOYSA-N
XLogP2.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromopropyl)-1-phenyltetrazole
CID 63203207
5-[2-(chloromethyl)butyl]-1-phenyltetrazole
CID 66035227
N-ethyl-2-[(1-phenyltetrazol-5-yl)methyl]butan-1-amine
CID 62529368
2-[(1-phenyltetrazol-5-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 62531179
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-methyl-1-phenyl-2-(1-phenyltetrazol-5-yl)ethanamine
CID 63199473
N-ethyl-1-(1-phenyltetrazol-5-yl)pentan-2-amine
CID 63198408
5-butyl-1-phenyltetrazole
CID 69031432
2-methyl-3-(1-phenyltetrazol-5-yl)-N-propan-2-ylpropan-1-amine
CID 62530476
3-methyl-1-(1-phenyltetrazol-5-yl)-N-propylbutan-2-amine
CID 63202229
dimethyl-[(1-phenyltetrazol-5-yl)methyl]azanium
CID 7303876
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromobutyl)-1-phenyltetrazole?
The IUPAC name of 5-(2-bromobutyl)-1-phenyltetrazole (CID 63203792) is 5-(2-bromobutyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(2-bromobutyl)-1-phenyltetrazole?
The canonical SMILES for 5-(2-bromobutyl)-1-phenyltetrazole is CCC(Br)Cc1nnnn1-c1ccccc1.
What is the InChIKey of 5-(2-bromobutyl)-1-phenyltetrazole?
The InChIKey is NNHSRXUMZRONPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-2-9(12)8-11-13-14-15-16(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of 5-(2-bromobutyl)-1-phenyltetrazole?
5-(2-bromobutyl)-1-phenyltetrazole has a molecular weight of 281.16 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromobutyl)-1-phenyltetrazole is sourced from PubChem (CID 63203792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).