3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline

C15H14BrN5 — CID 61353886

IUPAC3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1ccc(Br)cc1C
InChIInChI=1S/C15H14BrN5/c1-9-3-5-12(17)8-13(9)15-18-19-20-21(15)14-6-4-11(16)7-10(14)2/h3-8H,17H2,1-2H3
InChIKeyGSVVZTWVPODWIY-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.29
Rot. Bonds2

About 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline

3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline (PubChem CID 61353886) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
PubChem CID61353886
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1-c1ccc(Br)cc1C
InChIInChI=1S/C15H14BrN5/c1-9-3-5-12(17)8-13(9)15-18-19-20-21(15)14-6-4-11(16)7-10(14)2/h3-8H,17H2,1-2H3
InChIKeyGSVVZTWVPODWIY-UHFFFAOYSA-N
XLogP3.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.29
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 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline (CID 61353886) is 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1-c1ccc(Br)cc1C.
What is the InChIKey of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline?
The InChIKey is GSVVZTWVPODWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-9-3-5-12(17)8-13(9)15-18-19-20-21(15)14-6-4-11(16)7-10(14)2/h3-8H,17H2,1-2H3.
What are the key properties of 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline?
3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline has a molecular weight of 344.22 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]-4-methylaniline is sourced from PubChem (CID 61353886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).