5-(1-benzyltetrazol-5-yl)-2-bromoaniline

C14H12BrN5 — CID 61354077

IUPAC5-(1-benzyltetrazol-5-yl)-2-bromoaniline
SMILESNc1cc(-c2nnnn2Cc2ccccc2)ccc1Br
InChIInChI=1S/C14H12BrN5/c15-12-7-6-11(8-13(12)16)14-17-18-19-20(14)9-10-4-2-1-3-5-10/h1-8H,9,16H2
InChIKeyCICAZFHFWFPZPX-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.73
Rot. Bonds3

About 5-(1-benzyltetrazol-5-yl)-2-bromoaniline

5-(1-benzyltetrazol-5-yl)-2-bromoaniline (PubChem CID 61354077) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-(1-benzyltetrazol-5-yl)-2-bromoaniline.

Molecular Properties

Compound Name5-(1-benzyltetrazol-5-yl)-2-bromoaniline
PubChem CID61354077
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name5-(1-benzyltetrazol-5-yl)-2-bromoaniline
SMILESNc1cc(-c2nnnn2Cc2ccccc2)ccc1Br
InChIInChI=1S/C14H12BrN5/c15-12-7-6-11(8-13(12)16)14-17-18-19-20(14)9-10-4-2-1-3-5-10/h1-8H,9,16H2
InChIKeyCICAZFHFWFPZPX-UHFFFAOYSA-N
XLogP2.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltetrazol-5-yl)-2-bromoaniline?
The IUPAC name of 5-(1-benzyltetrazol-5-yl)-2-bromoaniline (CID 61354077) is 5-(1-benzyltetrazol-5-yl)-2-bromoaniline.
What is the SMILES notation for 5-(1-benzyltetrazol-5-yl)-2-bromoaniline?
The canonical SMILES for 5-(1-benzyltetrazol-5-yl)-2-bromoaniline is Nc1cc(-c2nnnn2Cc2ccccc2)ccc1Br.
What is the InChIKey of 5-(1-benzyltetrazol-5-yl)-2-bromoaniline?
The InChIKey is CICAZFHFWFPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-12-7-6-11(8-13(12)16)14-17-18-19-20(14)9-10-4-2-1-3-5-10/h1-8H,9,16H2.
What are the key properties of 5-(1-benzyltetrazol-5-yl)-2-bromoaniline?
5-(1-benzyltetrazol-5-yl)-2-bromoaniline has a molecular weight of 330.19 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltetrazol-5-yl)-2-bromoaniline is sourced from PubChem (CID 61354077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).