4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline

C14H12BrN5 — CID 61410344

IUPAC4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrN5/c15-12-3-1-2-10(8-12)9-20-14(17-18-19-20)11-4-6-13(16)7-5-11/h1-8H,9,16H2
InChIKeyUXKZNGNCPNHGBJ-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.73
Rot. Bonds3

About 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline

4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline (PubChem CID 61410344) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
PubChem CID61410344
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline
SMILESNc1ccc(-c2nnnn2Cc2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrN5/c15-12-3-1-2-10(8-12)9-20-14(17-18-19-20)11-4-6-13(16)7-5-11/h1-8H,9,16H2
InChIKeyUXKZNGNCPNHGBJ-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 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline (CID 61410344) is 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline is Nc1ccc(-c2nnnn2Cc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is UXKZNGNCPNHGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c15-12-3-1-2-10(8-12)9-20-14(17-18-19-20)11-4-6-13(16)7-5-11/h1-8H,9,16H2.
What are the key properties of 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline?
4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline 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 4-[1-[(3-bromophenyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 61410344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).